diff --git a/regtest/basic/rt-hrex-0/out.reference b/regtest/basic/rt-hrex-0/out.reference index f790f4166f8f2896df5d7baba04f767753395dff..986db7d35620d38c8b0cd1323235c69c6dbf5396 100644 --- a/regtest/basic/rt-hrex-0/out.reference +++ b/regtest/basic/rt-hrex-0/out.reference @@ -35,144 +35,144 @@ [ atomtypes ] ; name at.num mass charge ptype sigma epsilon Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 -Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled +Br_ Br 79.90 0.0000 A 0 0 ; scaled C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +C_ C 12.01 0.0000 A 0.339967 0.179912 ; scaled CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CA_ CA 12.01 0.0000 A 0.339967 0.179912 ; scaled CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CB_ CB 12.01 0.0000 A 0.339967 0.179912 ; scaled CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CC_ CC 12.01 0.0000 A 0.339967 0.179912 ; scaled CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CK_ CK 12.01 0.0000 A 0.339967 0.179912 ; scaled CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CM_ CM 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CM_ CM 12.01 0.0000 A 0.339967 0.179912 ; scaled CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CN_ CN 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CN_ CN 12.01 0.0000 A 0.339967 0.179912 ; scaled CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CQ_ CQ 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CQ_ CQ 12.01 0.0000 A 0.339967 0.179912 ; scaled CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CR_ CR 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CR_ CR 12.01 0.0000 A 0.339967 0.179912 ; scaled CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 -CT_ CT 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled +CT_ CT 12.01 0.0000 A 0.339967 0.228865 ; scaled CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CV_ CV 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CV_ CV 12.01 0.0000 A 0.339967 0.179912 ; scaled CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CW_ CW 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CW_ CW 12.01 0.0000 A 0.339967 0.179912 ; scaled C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -C*_ C* 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +C*_ C* 12.01 0.0000 A 0.339967 0.179912 ; scaled C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00 -C0_ C0 40.08 0.0000 A 3.05240e-01 0.96188 ; scaled +C0_ C0 40.08 0.0000 A 0.30524 0.96188 ; scaled F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01 -F_ F 19.00 0.0000 A 3.11815e-01 0.127612 ; scaled +F_ F 19.00 0.0000 A 0.311815 0.127612 ; scaled H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 -H_ H 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled +H_ H 1.008 0.0000 A 0.106908 0.0328444 ; scaled HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02 -HC_ HC 1.008 0.0000 A 2.64953e-01 0.0328444 ; scaled +HC_ HC 1.008 0.0000 A 0.264953 0.0328444 ; scaled H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02 -H1_ H1 1.008 0.0000 A 2.47135e-01 0.0328444 ; scaled +H1_ H1 1.008 0.0000 A 0.247135 0.0328444 ; scaled H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02 -H2_ H2 1.008 0.0000 A 2.29317e-01 0.0328444 ; scaled +H2_ H2 1.008 0.0000 A 0.229317 0.0328444 ; scaled H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02 -H3_ H3 1.008 0.0000 A 2.11499e-01 0.0328444 ; scaled +H3_ H3 1.008 0.0000 A 0.211499 0.0328444 ; scaled HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02 -HA_ HA 1.008 0.0000 A 2.59964e-01 0.03138 ; scaled +HA_ HA 1.008 0.0000 A 0.259964 0.03138 ; scaled H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02 -H4_ H4 1.008 0.0000 A 2.51055e-01 0.03138 ; scaled +H4_ H4 1.008 0.0000 A 0.251055 0.03138 ; scaled H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02 -H5_ H5 1.008 0.0000 A 2.42146e-01 0.03138 ; scaled +H5_ H5 1.008 0.0000 A 0.242146 0.03138 ; scaled HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HO_ HO 1.008 0.0000 A 0.00000e+00 0 ; scaled +HO_ HO 1.008 0.0000 A 0 0 ; scaled HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02 -HS_ HS 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled +HS_ HS 1.008 0.0000 A 0.106908 0.0328444 ; scaled HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_ HW 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_ HW 1.008 0.0000 A 0 0 ; scaled HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 -HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444 ; scaled +HP_ HP 1.008 0.0000 A 0.195998 0.0328444 ; scaled I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 -I_ I 126.9 0.0000 A 4.18722e-01 0.8368 ; scaled +I_ I 126.9 0.0000 A 0.418722 0.8368 ; scaled Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 -Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092 ; scaled +Cl_ Cl 35.45 0.0000 A 0.440104 0.2092 ; scaled Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 -Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485 ; scaled +Na_ Na 22.99 0.0000 A 0.33284 0.00579485 ; scaled IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 -IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092 ; scaled +IB_ IB 131.0 0.0000 A 0.890899 0.2092 ; scaled MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 -MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171 ; scaled +MG_ MG 24.305 0.0000 A 0.141225 1.87171 ; scaled N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N_ N 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N_ N 14.01 0.0000 A 0.325 0.35564 ; scaled NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NA_ NA 14.01 0.0000 A 0.325 0.35564 ; scaled NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NB_ NB 14.01 0.0000 A 0.325 0.35564 ; scaled NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NC_ NC 14.01 0.0000 A 0.325 0.35564 ; scaled N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N2_ N2 14.01 0.0000 A 0.325 0.35564 ; scaled N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N3_ N3 14.01 0.0000 A 0.325 0.35564 ; scaled N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N*_ N* 14.01 0.0000 A 0.325 0.35564 ; scaled O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O_ O 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O_ O 16.00 0.0000 A 0.295992 0.43932 ; scaled OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 -OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled +OW_ OW 16.00 0.0000 A 0.315061 0.318193 ; scaled OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 -OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled +OH_ OH 16.00 0.0000 A 0.306647 0.440157 ; scaled OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 -OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled +OS_ OS 16.00 0.0000 A 0.300001 0.35564 ; scaled O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O2_ O2 16.00 0.0000 A 0.295992 0.43932 ; scaled P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 -P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled +P_ P 30.97 0.0000 A 0.374177 0.4184 ; scaled S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +S_ S 32.06 0.0000 A 0.356359 0.523 ; scaled SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +SH_ SH 32.06 0.0000 A 0.356359 0.523 ; scaled CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 -CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled +CU_ CU 63.55 0.0000 A 0.339967 0.179912 ; scaled FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 -FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled +FE_ FE 55.00 0.0000 A 0 0 ; scaled K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 -K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled +K_ K 39.10 0.0000 A 0.473602 0.000686175 ; scaled Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 -Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled +Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564 ; scaled Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 -Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled +Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615 ; scaled ; spc water - use only with spc.itp & settles OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 -OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled +OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315 ; scaled HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 -HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled +HW_spc_ HW_spc 1.0080 0.0000 A 0 0 ; scaled Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 -Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled +Li_ Li 6.94 0.0000 A 0.20259 0.0382836 ; scaled Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 -Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled +Zn_ Zn 65.4 0.0000 A 0.195998 0.02615 ; scaled ;tip4p-EW HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0 ; scaled OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 -OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled +OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473 ; scaled ; tip4p HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0 ; scaled OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 -OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled +OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426 ; scaled ;tip5p HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0 ; scaled OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 -OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled +OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472 ; scaled ; dummy defs ; MW=Dummy mass for tip4p/EW/5p water extra point charge MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MW_ MW 0.0000 0.0000 A 0 0 ; scaled ; Dummy masses for rigid CH3 and NH3 groups MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MCH3_ MCH3 0.0000 0.0000 A 0 0 ; scaled MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0.0000 0.0000 A 0 0 ; scaled [ bondtypes ] ; i j func b0 kb C C 1 0.1525 259408.0 ; new99 diff --git a/regtest/basic/rt-hrex-1/out.reference b/regtest/basic/rt-hrex-1/out.reference index c3551be45a9e4481bea9c004e8e461811499046b..a271e7d27e310f8acc9f3114cd589d2a21a6fa7b 100644 --- a/regtest/basic/rt-hrex-1/out.reference +++ b/regtest/basic/rt-hrex-1/out.reference @@ -35,149 +35,149 @@ [ atomtypes ] ; name at.num mass charge ptype sigma epsilon Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00 -Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled +Br_ Br 79.90 0.0000 A 0 0 ; scaled C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +C_ C 12.01 0.0000 A 0.339967 0.179912 ; scaled CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CA_ CA 12.01 0.0000 A 0.339967 0.179912 ; scaled CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled +CB_ CB 12.01 0.0000 A 0.339967 0.179912 ; scaled CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01 -CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912 ; 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scaled +HS_ HS 1.008 0.0000 A 0.106908 0.0328444 ; scaled HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_ HW 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_ HW 1.008 0.0000 A 0 0 ; scaled HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02 -HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444 ; scaled +HP_ HP 1.008 0.0000 A 0.195998 0.0328444 ; scaled I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00 -I_ I 126.9 0.0000 A 4.18722e-01 0.8368 ; scaled +I_ I 126.9 0.0000 A 0.418722 0.8368 ; scaled Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01 -Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092 ; scaled +Cl_ Cl 35.45 0.0000 A 0.440104 0.2092 ; scaled Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02 -Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485 ; scaled +Na_ Na 22.99 0.0000 A 0.33284 0.00579485 ; scaled IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01 -IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092 ; scaled +IB_ IB 131.0 0.0000 A 0.890899 0.2092 ; scaled MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00 -MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171 ; scaled +MG_ MG 24.305 0.0000 A 0.141225 1.87171 ; scaled N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N_ N 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N_ N 14.01 0.0000 A 0.325 0.35564 ; scaled NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NA_ NA 14.01 0.0000 A 0.325 0.35564 ; scaled NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NB_ NB 14.01 0.0000 A 0.325 0.35564 ; scaled NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +NC_ NC 14.01 0.0000 A 0.325 0.35564 ; scaled N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N2_ N2 14.01 0.0000 A 0.325 0.35564 ; scaled N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N3_ N3 14.01 0.0000 A 0.325 0.35564 ; scaled N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01 -N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled +N*_ N* 14.01 0.0000 A 0.325 0.35564 ; scaled O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O_ O 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O_ O 16.00 0.0000 A 0.295992 0.43932 ; scaled OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01 -OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled +OW_ OW 16.00 0.0000 A 0.315061 0.318193 ; scaled OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01 -OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled +OH_ OH 16.00 0.0000 A 0.306647 0.440157 ; scaled OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01 -OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled +OS_ OS 16.00 0.0000 A 0.300001 0.35564 ; scaled O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01 -O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled +O2_ O2 16.00 0.0000 A 0.295992 0.43932 ; scaled P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01 -P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled +P_ P 30.97 0.0000 A 0.374177 0.4184 ; scaled S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +S_ S 32.06 0.0000 A 0.356359 0.523 ; scaled SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00 -SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled +SH_ SH 32.06 0.0000 A 0.356359 0.523 ; scaled CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01 -CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled +CU_ CU 63.55 0.0000 A 0.339967 0.179912 ; scaled FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00 -FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled +FE_ FE 55.00 0.0000 A 0 0 ; scaled K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03 -K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled +K_ K 39.10 0.0000 A 0.473602 0.000686175 ; scaled Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04 -Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled +Rb_ Rb 85.47 0.0000 A 0.526699 0.00035564 ; scaled Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04 -Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled +Cs_ Cs 132.91 0.0000 A 0.60492 0.000168615 ; scaled ; spc water - use only with spc.itp & settles OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01 -OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled +OW_spc_ OW_spc 15.9994 0.0000 A 0.316557 0.325315 ; scaled HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00 -HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled +HW_spc_ HW_spc 1.0080 0.0000 A 0 0 ; scaled Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02 -Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled +Li_ Li 6.94 0.0000 A 0.20259 0.0382836 ; scaled Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02 -Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled +Zn_ Zn 65.4 0.0000 A 0.195998 0.02615 ; scaled ;tip4p-EW HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0 0 ; scaled OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01 -OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled +OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 0.316435 0.340473 ; scaled ; tip4p HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip4p_ HW_tip4p 1.008 0.0000 A 0 0 ; scaled OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01 -OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled +OW_tip4p_ OW_tip4p 16.00 0.0000 A 0.315365 0.32426 ; scaled ;tip5p HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00 -HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled +HW_tip5p_ HW_tip5p 1.008 0.0000 A 0 0 ; scaled OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01 -OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled +OW_tip5p_ OW_tip5p 16.00 0.0000 A 0.312 0.33472 ; scaled ; dummy defs ; MW=Dummy mass for tip4p/EW/5p water extra point charge MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MW_ MW 0.0000 0.0000 A 0 0 ; scaled ; Dummy masses for rigid CH3 and NH3 groups MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MCH3_ MCH3 0.0000 0.0000 A 0 0 ; scaled MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0.0000 0.0000 A 0 0 ; scaled ; ; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT) ; CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01 -CI_ CI 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled +CI_ CI 12.01 0.0000 A 0.339967 0.228865 ; scaled [ bondtypes ] ; i j func b0 kb C C 1 0.1525 259408.0 ; new99 diff --git a/regtest/basic/rt-hrex-2/out.reference b/regtest/basic/rt-hrex-2/out.reference index d7ee8c025214fcd43b5b83b4323b56c174c6de70..0f468062cf7eba175a19224299530620843c57d9 100644 --- a/regtest/basic/rt-hrex-2/out.reference +++ b/regtest/basic/rt-hrex-2/out.reference @@ -39,1635 +39,1635 @@ ; full atom descriptions are available in ffoplsaa.atp ; name bond_type mass charge ptype sigma epsilon opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG -opls_001_ C 6 12.01100 0.500 A 3.75000e-01 0.21966 ; scaled +opls_001_ C 6 12.01100 0.500 A 0.375 0.21966 ; scaled opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG -opls_002_ O 8 15.99940 -0.500 A 2.96000e-01 0.43932 ; scaled +opls_002_ O 8 15.99940 -0.500 A 0.296 0.43932 ; scaled opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG -opls_003_ N 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled +opls_003_ N 7 14.00670 -0.570 A 0.325 0.35564 ; scaled opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00 -opls_004_ H 1 1.00800 0.370 A 0.00000e+00 0 ; scaled +opls_004_ H 1 1.00800 0.370 A 0 0 ; scaled opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG -opls_005_ C2 6 14.02700 0.200 A 3.80000e-01 0.246856 ; scaled +opls_005_ C2 6 14.02700 0.200 A 0.38 0.246856 ; scaled opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG -opls_006_ CH 6 13.01900 0.200 A 3.80000e-01 0.16736 ; scaled +opls_006_ CH 6 13.01900 0.200 A 0.38 0.16736 ; scaled opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG -opls_007_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled +opls_007_ C3 6 15.03500 0.000 A 0.391 0.33472 ; scaled opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG -opls_008_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled +opls_008_ CH 6 13.01900 0.000 A 0.385 0.16736 ; scaled opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG -opls_009_ C2 7 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled +opls_009_ C2 7 14.02700 0.000 A 0.3905 0.246856 ; scaled opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG -opls_010_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled +opls_010_ C3 6 15.03500 0.000 A 0.3905 0.3661 ; scaled opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG -opls_011_ CD 6 12.01100 0.000 A 3.75000e-01 0.23012 ; scaled +opls_011_ CD 6 12.01100 0.000 A 0.375 0.23012 ; scaled opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG -opls_012_ N 7 14.00670 -0.850 A 3.25000e-01 0.35564 ; scaled +opls_012_ N 7 14.00670 -0.850 A 0.325 0.35564 ; scaled opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00 -opls_013_ H 1 1.00800 0.425 A 0.00000e+00 0 ; scaled +opls_013_ H 1 1.00800 0.425 A 0 0 ; scaled opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG -opls_014_ CH 6 13.01900 0.285 A 3.80000e-01 0.16736 ; scaled +opls_014_ CH 6 13.01900 0.285 A 0.38 0.16736 ; scaled opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG -opls_015_ C2 6 14.02700 0.285 A 3.80000e-01 0.246856 ; scaled +opls_015_ C2 6 14.02700 0.285 A 0.38 0.246856 ; scaled opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG -opls_016_ C2 6 14.02700 -0.100 A 3.90500e-01 0.246856 ; scaled +opls_016_ C2 6 14.02700 -0.100 A 0.3905 0.246856 ; scaled opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG -opls_017_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled +opls_017_ C 6 12.01100 0.700 A 0.375 0.21966 ; scaled opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG -opls_018_ O2 8 15.99940 -0.800 A 2.96000e-01 0.43932 ; scaled +opls_018_ O2 8 15.99940 -0.800 A 0.296 0.43932 ; scaled opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG -opls_019_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled +opls_019_ C2 6 14.02700 0.310 A 0.3905 0.246856 ; scaled opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG -opls_020_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564 ; scaled +opls_020_ N3 7 14.00670 -0.300 A 0.325 0.35564 ; scaled opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00 -opls_021_ H3 1 1.00800 0.330 A 0.00000e+00 0 ; scaled +opls_021_ H3 1 1.00800 0.330 A 0 0 ; scaled opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG -opls_022_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled +opls_022_ C2 6 14.02700 0.265 A 0.3905 0.246856 ; scaled opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG -opls_023_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_023_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_024_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_024_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG -opls_025_ CH 6 13.01900 0.265 A 3.85000e-01 0.16736 ; scaled +opls_025_ CH 6 13.01900 0.265 A 0.385 0.16736 ; scaled opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG -opls_026_ C 6 12.01100 0.265 A 3.75000e-01 0.23012 ; scaled +opls_026_ C 6 12.01100 0.265 A 0.375 0.23012 ; scaled opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG -opls_027_ C2 6 14.02700 0.310 A 3.80000e-01 0.246856 ; scaled +opls_027_ C2 6 14.02700 0.310 A 0.38 0.246856 ; scaled opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG -opls_028_ C2 6 14.02700 0.100 A 3.80000e-01 0.246856 ; scaled +opls_028_ C2 6 14.02700 0.100 A 0.38 0.246856 ; scaled opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG -opls_029_ CH 6 13.01900 0.310 A 3.80000e-01 0.16736 ; scaled +opls_029_ CH 6 13.01900 0.310 A 0.38 0.16736 ; scaled opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG -opls_030_ CH 6 13.01900 0.100 A 3.80000e-01 0.16736 ; scaled +opls_030_ CH 6 13.01900 0.100 A 0.38 0.16736 ; scaled opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG -opls_031_ C2 6 14.02700 0.180 A 3.90500e-01 0.246856 ; scaled +opls_031_ C2 6 14.02700 0.180 A 0.3905 0.246856 ; scaled opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG -opls_032_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled +opls_032_ SH 16 32.06000 -0.450 A 0.355 0.523 ; scaled opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00 -opls_033_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled +opls_033_ HS 1 1.00800 0.270 A 0 0 ; scaled opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG -opls_034_ C2 6 14.02700 0.235 A 3.80000e-01 0.246856 ; scaled +opls_034_ C2 6 14.02700 0.235 A 0.38 0.246856 ; scaled opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG -opls_035_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled +opls_035_ S 16 32.06000 -0.470 A 0.355 0.523 ; scaled opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG -opls_036_ C3 6 15.03500 0.235 A 3.80000e-01 0.35564 ; scaled +opls_036_ C3 6 15.03500 0.235 A 0.38 0.35564 ; scaled opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG -opls_037_ C2 6 14.02700 0.300 A 3.80000e-01 0.246856 ; scaled +opls_037_ C2 6 14.02700 0.300 A 0.38 0.246856 ; scaled opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG -opls_038_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled +opls_038_ S 16 32.06000 -0.300 A 0.355 0.523 ; scaled opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG -opls_039_ C3 6 15.03500 0.200 A 3.80000e-01 0.35564 ; scaled +opls_039_ C3 6 15.03500 0.200 A 0.38 0.35564 ; scaled opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG -opls_040_ NA 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled +opls_040_ NA 7 14.00670 -0.570 A 0.325 0.35564 ; scaled opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00 -opls_041_ H 1 1.00800 0.420 A 0.00000e+00 0 ; scaled +opls_041_ H 1 1.00800 0.420 A 0 0 ; scaled opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG -opls_042_ NB 7 14.00670 -0.490 A 3.25000e-01 0.35564 ; scaled +opls_042_ NB 7 14.00670 -0.490 A 0.325 0.35564 ; scaled opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG -opls_043_ CP 6 12.01100 0.410 A 3.75000e-01 0.30334 ; scaled +opls_043_ CP 6 12.01100 0.410 A 0.375 0.30334 ; scaled opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG -opls_044_ CF 6 12.01100 0.100 A 3.75000e-01 0.30334 ; scaled +opls_044_ CF 6 12.01100 0.100 A 0.375 0.30334 ; scaled opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG -opls_045_ CC 6 12.01100 0.130 A 3.75000e-01 0.30334 ; scaled +opls_045_ CC 6 12.01100 0.130 A 0.375 0.30334 ; scaled opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG -opls_046_ NA 7 14.00670 -0.540 A 3.25000e-01 0.35564 ; scaled +opls_046_ NA 7 14.00670 -0.540 A 0.325 0.35564 ; scaled opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00 -opls_047_ H 1 1.00800 0.460 A 0.00000e+00 0 ; scaled +opls_047_ H 1 1.00800 0.460 A 0 0 ; scaled opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG -opls_048_ CP 6 12.01100 0.500 A 3.75000e-01 0.30334 ; scaled +opls_048_ CP 6 12.01100 0.500 A 0.375 0.30334 ; scaled opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG -opls_049_ CG 6 12.01100 0.330 A 3.75000e-01 0.30334 ; scaled +opls_049_ CG 6 12.01100 0.330 A 0.375 0.30334 ; scaled opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG -opls_050_ CB 6 12.01100 -0.055 A 3.75000e-01 0.30334 ; scaled +opls_050_ CB 6 12.01100 -0.055 A 0.375 0.30334 ; scaled opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG -opls_051_ N2 7 14.00670 -0.800 A 3.25000e-01 0.35564 ; scaled +opls_051_ N2 7 14.00670 -0.800 A 0.325 0.35564 ; scaled opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00 -opls_052_ H3 1 1.00800 0.460 A 0.00000e+00 0 ; scaled +opls_052_ H3 1 1.00800 0.460 A 0 0 ; scaled opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG -opls_053_ CA 6 12.01100 0.640 A 2.25000e-01 0.1046 ; scaled +opls_053_ CA 6 12.01100 0.640 A 0.225 0.1046 ; scaled opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG -opls_054_ N2 7 14.00670 -0.700 A 3.25000e-01 0.35564 ; scaled +opls_054_ N2 7 14.00670 -0.700 A 0.325 0.35564 ; scaled opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00 -opls_055_ H3 1 1.00800 0.440 A 0.00000e+00 0 ; scaled +opls_055_ H3 1 1.00800 0.440 A 0 0 ; scaled opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG -opls_056_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled +opls_056_ C2 6 14.02700 0.310 A 0.3905 0.246856 ; scaled opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG -opls_057_ C2 6 14.02700 0.070 A 3.90500e-01 0.246856 ; scaled +opls_057_ C2 6 14.02700 0.070 A 0.3905 0.246856 ; scaled opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG -opls_058_ C 6 12.01100 0.550 A 3.75000e-01 0.21966 ; scaled +opls_058_ C 6 12.01100 0.550 A 0.375 0.21966 ; scaled opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG -opls_059_ O 8 15.99940 -0.450 A 2.96000e-01 0.43932 ; scaled +opls_059_ O 8 15.99940 -0.450 A 0.296 0.43932 ; scaled opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG -opls_060_ CH 6 13.01900 0.250 A 3.80000e-01 0.16736 ; scaled +opls_060_ CH 6 13.01900 0.250 A 0.38 0.16736 ; scaled opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG -opls_061_ C2 6 14.02700 0.250 A 3.80000e-01 0.246856 ; scaled +opls_061_ C2 6 14.02700 0.250 A 0.38 0.246856 ; scaled opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG -opls_062_ OS 8 15.99940 -0.400 A 3.00000e-01 0.35564 ; scaled +opls_062_ OS 8 15.99940 -0.400 A 0.3 0.35564 ; scaled opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG -opls_063_ C3 6 15.03500 0.250 A 3.80000e-01 0.35564 ; scaled +opls_063_ C3 6 15.03500 0.250 A 0.38 0.35564 ; scaled opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG -opls_064_ CT 6 12.01100 0.200 A 3.80000e-01 0.1046 ; scaled +opls_064_ CT 6 12.01100 0.200 A 0.38 0.1046 ; scaled opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG -opls_065_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled +opls_065_ C3 6 15.03500 0.000 A 0.396 0.30334 ; scaled opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG -opls_066_ C4 6 16.04300 0.000 A 3.73000e-01 0.61505 ; scaled +opls_066_ C4 6 16.04300 0.000 A 0.373 0.61505 ; scaled opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG -opls_067_ C3 6 15.03500 0.000 A 3.77500e-01 0.433044 ; scaled +opls_067_ C3 6 15.03500 0.000 A 0.3775 0.433044 ; scaled opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG -opls_068_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled +opls_068_ C3 6 15.03500 0.000 A 0.3905 0.3661 ; scaled opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG -opls_069_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled +opls_069_ C3 6 15.03500 0.000 A 0.391 0.33472 ; scaled opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG -opls_070_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled +opls_070_ C3 6 15.03500 0.000 A 0.396 0.30334 ; scaled opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG -opls_071_ C2 6 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled +opls_071_ C2 6 14.02700 0.000 A 0.3905 0.246856 ; scaled opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG -opls_072_ C9 6 14.02700 0.000 A 3.85000e-01 0.29288 ; scaled +opls_072_ C9 6 14.02700 0.000 A 0.385 0.29288 ; scaled opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG -opls_073_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled +opls_073_ CH 6 13.01900 0.000 A 0.385 0.16736 ; scaled opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG -opls_074_ C8 6 13.01900 0.000 A 3.80000e-01 0.24058 ; scaled +opls_074_ C8 6 13.01900 0.000 A 0.38 0.24058 ; scaled opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG -opls_075_ CD 6 13.01900 0.000 A 3.75000e-01 0.23012 ; scaled +opls_075_ CD 6 13.01900 0.000 A 0.375 0.23012 ; scaled opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG -opls_076_ CT 6 12.01100 0.000 A 3.80000e-01 0.1046 ; scaled +opls_076_ CT 6 12.01100 0.000 A 0.38 0.1046 ; scaled opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG -opls_077_ C7 6 12.01100 0.000 A 3.75000e-01 0.21966 ; scaled +opls_077_ C7 6 12.01100 0.000 A 0.375 0.21966 ; scaled opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG -opls_078_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_078_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_079_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_079_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG -opls_080_ C3 6 15.03500 0.265 A 3.77500e-01 0.433044 ; scaled +opls_080_ C3 6 15.03500 0.265 A 0.3775 0.433044 ; scaled opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG -opls_081_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled +opls_081_ C2 6 14.02700 0.265 A 0.3905 0.246856 ; scaled opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG -opls_082_ SH 16 32.06000 -0.470 A 3.70000e-01 0.523 ; scaled +opls_082_ SH 16 32.06000 -0.470 A 0.37 0.523 ; scaled opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG -opls_083_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled +opls_083_ SH 16 32.06000 -0.450 A 0.355 0.523 ; scaled opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG -opls_084_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled +opls_084_ S 16 32.06000 -0.470 A 0.355 0.523 ; scaled opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG -opls_085_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled +opls_085_ S 16 32.06000 -0.300 A 0.355 0.523 ; scaled opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00 -opls_086_ HS 1 1.00800 0.235 A 0.00000e+00 0 ; scaled +opls_086_ HS 1 1.00800 0.235 A 0 0 ; scaled opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00 -opls_087_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled +opls_087_ HS 1 1.00800 0.270 A 0 0 ; scaled opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG -opls_088_ C3 6 15.03500 0.180 A 3.77500e-01 0.433044 ; scaled +opls_088_ C3 6 15.03500 0.180 A 0.3775 0.433044 ; scaled opls_089 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG -opls_089_ C2 6 14.02700 0.180 A 3.90500e-01 0.246856 ; scaled +opls_089_ C2 6 14.02700 0.180 A 0.3905 0.246856 ; scaled opls_090 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG -opls_090_ C3 6 15.03500 0.235 A 3.80000e-01 0.35564 ; scaled +opls_090_ C3 6 15.03500 0.235 A 0.38 0.35564 ; scaled opls_091 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG -opls_091_ C2 6 14.02700 0.235 A 3.80000e-01 0.246856 ; scaled +opls_091_ C2 6 14.02700 0.235 A 0.38 0.246856 ; scaled opls_092 C3 6 15.03500 0.300 A 3.80000e-01 7.11280e-01 ; SIG -opls_092_ C3 6 15.03500 0.300 A 3.80000e-01 0.35564 ; scaled +opls_092_ C3 6 15.03500 0.300 A 0.38 0.35564 ; scaled opls_093 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG -opls_093_ C2 6 14.02700 0.300 A 3.80000e-01 0.246856 ; scaled +opls_093_ C2 6 14.02700 0.300 A 0.38 0.246856 ; scaled opls_094 N 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01 ; SIG -opls_094_ N 7 14.00670 -0.430 A 3.20000e-01 0.35564 ; scaled +opls_094_ N 7 14.00670 -0.430 A 0.32 0.35564 ; scaled opls_095 C 6 12.01100 0.280 A 3.65000e-01 6.27600e-01 ; SIG -opls_095_ C 6 12.01100 0.280 A 3.65000e-01 0.3138 ; scaled +opls_095_ C 6 12.01100 0.280 A 0.365 0.3138 ; scaled opls_096 C3 6 15.03500 0.150 A 3.77500e-01 8.66088e-01 ; SIG -opls_096_ C3 6 15.03500 0.150 A 3.77500e-01 0.433044 ; scaled +opls_096_ C3 6 15.03500 0.150 A 0.3775 0.433044 ; scaled opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG -opls_097_ Ar 18 39.94800 0.000 A 3.40100e-01 0.489319 ; scaled +opls_097_ Ar 18 39.94800 0.000 A 0.3401 0.489319 ; scaled opls_098 Kr 36 83.79800 0.000 A 3.93500e-01 1.81167e+00 ; SIG -opls_098_ Kr 36 83.79800 0.000 A 3.93500e-01 0.905835 ; scaled +opls_098_ Kr 36 83.79800 0.000 A 0.3935 0.905835 ; scaled opls_099 Xe 54 131.29300 0.000 A 0.00000e+00 0.00000e+00 -opls_099_ Xe 54 131.29300 0.000 A 0.00000e+00 0 ; scaled +opls_099_ Xe 54 131.29300 0.000 A 0 0 ; scaled opls_101 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01 ; SIG -opls_101_ N3 7 14.00670 -0.400 A 3.25000e-01 0.35564 ; scaled +opls_101_ N3 7 14.00670 -0.400 A 0.325 0.35564 ; scaled opls_102 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG -opls_102_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564 ; scaled +opls_102_ N3 7 14.00670 -0.300 A 0.325 0.35564 ; scaled opls_103 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01 ; SIG -opls_103_ N3 7 14.00670 0.000 A 3.25000e-01 0.35564 ; scaled +opls_103_ N3 7 14.00670 0.000 A 0.325 0.35564 ; scaled opls_104 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00 -opls_104_ H3 1 1.00800 0.350 A 0.00000e+00 0 ; scaled +opls_104_ H3 1 1.00800 0.350 A 0 0 ; scaled opls_105 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00 -opls_105_ H3 1 1.00800 0.330 A 0.00000e+00 0 ; scaled +opls_105_ H3 1 1.00800 0.330 A 0 0 ; scaled opls_106 C3 6 15.03500 0.310 A 3.77500e-01 8.66088e-01 ; SIG -opls_106_ C3 6 15.03500 0.310 A 3.77500e-01 0.433044 ; scaled +opls_106_ C3 6 15.03500 0.310 A 0.3775 0.433044 ; scaled opls_107 C3 6 15.03500 0.250 A 3.96000e-01 6.06680e-01 ; SIG -opls_107_ C3 6 15.03500 0.250 A 3.96000e-01 0.30334 ; scaled +opls_107_ C3 6 15.03500 0.250 A 0.396 0.30334 ; scaled opls_108 OS 8 15.99940 -0.500 A 3.00000e-01 7.11280e-01 ; SIG -opls_108_ OS 8 15.99940 -0.500 A 3.00000e-01 0.35564 ; scaled +opls_108_ OS 8 15.99940 -0.500 A 0.3 0.35564 ; scaled opls_109 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG -opls_109_ C3 6 15.03500 0.250 A 3.80000e-01 0.35564 ; scaled +opls_109_ C3 6 15.03500 0.250 A 0.38 0.35564 ; scaled opls_110 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG -opls_110_ C2 6 14.02700 0.250 A 3.80000e-01 0.246856 ; scaled +opls_110_ C2 6 14.02700 0.250 A 0.38 0.246856 ; scaled opls_111 OW 8 15.99940 -0.834 A 3.15061e-01 6.36386e-01 -opls_111_ OW 8 15.99940 -0.834 A 3.15061e-01 0.318193 ; scaled +opls_111_ OW 8 15.99940 -0.834 A 0.315061 0.318193 ; scaled opls_112 HW 1 1.00800 0.417 A 0.00000e+00 0.00000e+00 -opls_112_ HW 1 1.00800 0.417 A 0.00000e+00 0 ; scaled +opls_112_ HW 1 1.00800 0.417 A 0 0 ; scaled opls_113 OW 8 15.99940 0.000 A 3.15365e-01 6.48520e-01 -opls_113_ OW 8 15.99940 0.000 A 3.15365e-01 0.32426 ; scaled +opls_113_ OW 8 15.99940 0.000 A 0.315365 0.32426 ; scaled opls_114 HW 1 1.00800 0.520 A 0.00000e+00 0.00000e+00 -opls_114_ HW 1 1.00800 0.520 A 0.00000e+00 0 ; scaled +opls_114_ HW 1 1.00800 0.520 A 0 0 ; scaled opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00 -opls_115_ MW 0 0.00000 -1.040 D 0.00000e+00 0 ; scaled +opls_115_ MW 0 0.00000 -1.040 D 0 0 ; scaled opls_116 OW 8 15.99940 -0.820 A 3.16557e-01 6.50194e-01 -opls_116_ OW 8 15.99940 -0.820 A 3.16557e-01 0.325097 ; scaled +opls_116_ OW 8 15.99940 -0.820 A 0.316557 0.325097 ; scaled opls_117 HW 1 1.00800 0.410 A 0.00000e+00 0.00000e+00 -opls_117_ HW 1 1.00800 0.410 A 0.00000e+00 0 ; scaled +opls_117_ HW 1 1.00800 0.410 A 0 0 ; scaled opls_118 OW 8 15.99940 0.000 A 3.12000e-01 6.69440e-01 -opls_118_ OW 8 15.99940 0.000 A 3.12000e-01 0.33472 ; scaled +opls_118_ OW 8 15.99940 0.000 A 0.312 0.33472 ; scaled opls_119 HW 1 1.00800 0.000 A 0.00000e+00 0.00000e+00 -opls_119_ HW 1 1.00800 0.000 A 0.00000e+00 0 ; scaled +opls_119_ HW 1 1.00800 0.000 A 0 0 ; scaled opls_120 OL 0 0.00000 0.000 D 0.00000e+00 0.00000e+00 -opls_120_ OL 0 0.00000 0.000 D 0.00000e+00 0 ; scaled +opls_120_ OL 0 0.00000 0.000 D 0 0 ; scaled opls_122 CT 6 12.01100 0.248 A 3.80000e-01 2.09200e-01 -opls_122_ CT 6 12.01100 0.248 A 3.80000e-01 0.1046 ; scaled +opls_122_ CT 6 12.01100 0.248 A 0.38 0.1046 ; scaled opls_123 Cl 17 35.45300 -0.062 A 3.47000e-01 1.11295e+00 -opls_123_ Cl 17 35.45300 -0.062 A 3.47000e-01 0.556475 ; scaled +opls_123_ Cl 17 35.45300 -0.062 A 0.347 0.556475 ; scaled opls_124 S 16 32.06000 0.139 A 3.56000e-01 1.65268e+00 -opls_124_ S 16 32.06000 0.139 A 3.56000e-01 0.82634 ; scaled +opls_124_ S 16 32.06000 0.139 A 0.356 0.82634 ; scaled opls_125 O2 8 15.99940 -0.459 A 2.93000e-01 1.17152e+00 -opls_125_ O2 8 15.99940 -0.459 A 2.93000e-01 0.58576 ; scaled +opls_125_ O2 8 15.99940 -0.459 A 0.293 0.58576 ; scaled opls_126 C3 6 15.03500 0.160 A 3.81000e-01 6.69440e-01 -opls_126_ C3 6 15.03500 0.160 A 3.81000e-01 0.33472 ; scaled +opls_126_ C3 6 15.03500 0.160 A 0.381 0.33472 ; scaled opls_127 NT 7 14.00670 -1.020 A 3.42000e-01 7.11280e-01 -opls_127_ NT 7 14.00670 -1.020 A 3.42000e-01 0.35564 ; scaled +opls_127_ NT 7 14.00670 -1.020 A 0.342 0.35564 ; scaled opls_128 H 1 1.00800 0.340 A 0.00000e+00 0.00000e+00 -opls_128_ H 1 1.00800 0.340 A 0.00000e+00 0 ; scaled +opls_128_ H 1 1.00800 0.340 A 0 0 ; scaled opls_129 Ne 10 20.17970 0.000 A 2.78000e-01 2.88696e-01 -opls_129_ Ne 10 20.17970 0.000 A 2.78000e-01 0.144348 ; scaled +opls_129_ Ne 10 20.17970 0.000 A 0.278 0.144348 ; scaled opls_130 He 2 4.00260 0.000 A 2.55600e-01 8.36800e-02 -opls_130_ He 2 4.00260 0.000 A 2.55600e-01 0.04184 ; scaled +opls_130_ He 2 4.00260 0.000 A 0.2556 0.04184 ; scaled opls_131 C 6 12.01100 0.500 A 3.80000e-01 4.81160e-01 -opls_131_ C 6 12.01100 0.500 A 3.80000e-01 0.24058 ; scaled +opls_131_ C 6 12.01100 0.500 A 0.38 0.24058 ; scaled opls_132 C3 6 15.03500 0.285 A 3.80000e-01 7.11280e-01 -opls_132_ C3 6 15.03500 0.285 A 3.80000e-01 0.35564 ; scaled +opls_132_ C3 6 15.03500 0.285 A 0.38 0.35564 ; scaled opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01 -opls_135_ CT 6 12.01100 -0.180 A 3.50000e-01 0.138072 ; scaled +opls_135_ CT 6 12.01100 -0.180 A 0.35 0.138072 ; scaled opls_136 CT 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01 -opls_136_ CT 6 12.01100 -0.120 A 3.50000e-01 0.138072 ; scaled +opls_136_ CT 6 12.01100 -0.120 A 0.35 0.138072 ; scaled opls_137 CT 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01 -opls_137_ CT 6 12.01100 -0.060 A 3.50000e-01 0.138072 ; scaled +opls_137_ CT 6 12.01100 -0.060 A 0.35 0.138072 ; scaled opls_138 CT 6 12.01100 -0.240 A 3.50000e-01 2.76144e-01 -opls_138_ CT 6 12.01100 -0.240 A 3.50000e-01 0.138072 ; scaled +opls_138_ CT 6 12.01100 -0.240 A 0.35 0.138072 ; scaled opls_139 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01 -opls_139_ CT 6 12.01100 0.000 A 3.50000e-01 0.138072 ; scaled +opls_139_ CT 6 12.01100 0.000 A 0.35 0.138072 ; scaled opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 -opls_140_ HC 1 1.00800 0.060 A 2.50000e-01 0.06276 ; scaled +opls_140_ HC 1 1.00800 0.060 A 0.25 0.06276 ; scaled opls_141 CM 6 12.01100 0.000 A 3.55000e-01 3.17984e-01 -opls_141_ CM 6 12.01100 0.000 A 3.55000e-01 0.158992 ; scaled +opls_141_ CM 6 12.01100 0.000 A 0.355 0.158992 ; scaled opls_142 CM 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01 -opls_142_ CM 6 12.01100 -0.115 A 3.55000e-01 0.158992 ; scaled +opls_142_ CM 6 12.01100 -0.115 A 0.355 0.158992 ; scaled opls_143 CM 6 12.01100 -0.230 A 3.55000e-01 3.17984e-01 -opls_143_ CM 6 12.01100 -0.230 A 3.55000e-01 0.158992 ; scaled +opls_143_ CM 6 12.01100 -0.230 A 0.355 0.158992 ; scaled opls_144 HC 1 1.00800 0.115 A 2.42000e-01 1.25520e-01 -opls_144_ HC 1 1.00800 0.115 A 2.42000e-01 0.06276 ; scaled +opls_144_ HC 1 1.00800 0.115 A 0.242 0.06276 ; scaled opls_145 CA 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01 -opls_145_ CA 6 12.01100 -0.115 A 3.55000e-01 0.14644 ; scaled +opls_145_ CA 6 12.01100 -0.115 A 0.355 0.14644 ; scaled opls_145B C! 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01 -opls_145B_ C! 6 12.01100 -0.115 A 3.55000e-01 0.14644 ; scaled +opls_145B_ C! 6 12.01100 -0.115 A 0.355 0.14644 ; scaled opls_146 HA 1 1.00800 0.115 A 2.42000e-01 1.25520e-01 -opls_146_ HA 1 1.00800 0.115 A 2.42000e-01 0.06276 ; scaled +opls_146_ HA 1 1.00800 0.115 A 0.242 0.06276 ; scaled opls_147 CA 6 12.01100 0.000 A 3.55000e-01 2.92880e-01 -opls_147_ CA 6 12.01100 0.000 A 3.55000e-01 0.14644 ; scaled +opls_147_ CA 6 12.01100 0.000 A 0.355 0.14644 ; scaled opls_148 CT 6 12.01100 -0.065 A 3.50000e-01 2.76144e-01 -opls_148_ CT 6 12.01100 -0.065 A 3.50000e-01 0.138072 ; scaled +opls_148_ CT 6 12.01100 -0.065 A 0.35 0.138072 ; scaled opls_149 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01 -opls_149_ CT 6 12.01100 -0.005 A 3.50000e-01 0.138072 ; scaled +opls_149_ CT 6 12.01100 -0.005 A 0.35 0.138072 ; scaled opls_150 C= 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01 -opls_150_ C= 6 12.01100 -0.115 A 3.55000e-01 0.158992 ; scaled +opls_150_ C= 6 12.01100 -0.115 A 0.355 0.158992 ; scaled opls_151 Cl 17 35.45300 -0.200 A 3.40000e-01 1.25520e+00 -opls_151_ Cl 17 35.45300 -0.200 A 3.40000e-01 0.6276 ; scaled +opls_151_ Cl 17 35.45300 -0.200 A 0.34 0.6276 ; scaled opls_152 CT 6 12.01100 -0.006 A 3.50000e-01 2.76144e-01 -opls_152_ CT 6 12.01100 -0.006 A 3.50000e-01 0.138072 ; scaled +opls_152_ CT 6 12.01100 -0.006 A 0.35 0.138072 ; scaled opls_153 HC 1 1.00800 0.103 A 2.50000e-01 1.25520e-01 -opls_153_ HC 1 1.00800 0.103 A 2.50000e-01 0.06276 ; 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scaled +opls_165_ HC 1 1.00800 0.083 A 0.25 0.06276 ; scaled opls_166 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01 -opls_166_ CA 6 12.01100 0.150 A 3.55000e-01 0.14644 ; scaled +opls_166_ CA 6 12.01100 0.150 A 0.355 0.14644 ; scaled opls_167 OH 8 15.99940 -0.585 A 3.07000e-01 7.11280e-01 -opls_167_ OH 8 15.99940 -0.585 A 3.07000e-01 0.35564 ; scaled +opls_167_ OH 8 15.99940 -0.585 A 0.307 0.35564 ; scaled opls_168 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_168_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_168_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_169 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 -opls_169_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_169_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_170 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_170_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_170_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_171 OH 8 15.99940 -0.730 A 3.07000e-01 7.11280e-01 -opls_171_ OH 8 15.99940 -0.730 A 3.07000e-01 0.35564 ; 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scaled +opls_178_ C= 6 12.01100 0.000 A 0.355 0.158992 ; scaled opls_179 OS 8 15.99940 -0.285 A 2.90000e-01 5.85760e-01 -opls_179_ OS 8 15.99940 -0.285 A 2.90000e-01 0.29288 ; scaled +opls_179_ OS 8 15.99940 -0.285 A 0.29 0.29288 ; scaled opls_180 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01 -opls_180_ OS 8 15.99940 -0.400 A 2.90000e-01 0.29288 ; scaled +opls_180_ OS 8 15.99940 -0.400 A 0.29 0.29288 ; scaled opls_181 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01 -opls_181_ CT 6 12.01100 0.110 A 3.50000e-01 0.138072 ; scaled +opls_181_ CT 6 12.01100 0.110 A 0.35 0.138072 ; scaled opls_182 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 -opls_182_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled +opls_182_ CT 6 12.01100 0.140 A 0.35 0.138072 ; scaled opls_183 CT 6 12.01100 0.170 A 3.50000e-01 2.76144e-01 -opls_183_ CT 6 12.01100 0.170 A 3.50000e-01 0.138072 ; scaled +opls_183_ CT 6 12.01100 0.170 A 0.35 0.138072 ; scaled opls_184 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_184_ CT 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_184_ CT 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_185 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01 -opls_185_ HC 1 1.00800 0.030 A 2.50000e-01 0.06276 ; scaled +opls_185_ HC 1 1.00800 0.030 A 0.25 0.06276 ; scaled opls_186 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01 -opls_186_ OS 8 15.99940 -0.400 A 2.90000e-01 0.29288 ; scaled +opls_186_ OS 8 15.99940 -0.400 A 0.29 0.29288 ; scaled opls_187 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 -opls_187_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled +opls_187_ OH 8 15.99940 -0.700 A 0.307 0.35564 ; scaled opls_188 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00 -opls_188_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled +opls_188_ HO 1 1.00800 0.435 A 0 0 ; scaled opls_189 CO 6 12.01100 0.200 A 3.50000e-01 2.76144e-01 -opls_189_ CO 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled +opls_189_ CO 6 12.01100 0.200 A 0.35 0.138072 ; scaled opls_190 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_190_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_190_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_191 CO 6 12.01100 0.265 A 3.50000e-01 2.76144e-01 -opls_191_ CO 6 12.01100 0.265 A 3.50000e-01 0.138072 ; scaled +opls_191_ CO 6 12.01100 0.265 A 0.35 0.138072 ; scaled opls_192 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_192_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_192_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_193 CO 6 12.01100 0.300 A 3.50000e-01 2.76144e-01 -opls_193_ CO 6 12.01100 0.300 A 3.50000e-01 0.138072 ; scaled +opls_193_ CO 6 12.01100 0.300 A 0.35 0.138072 ; scaled opls_194 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_194_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_194_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_195 CO 6 12.01100 0.365 A 3.50000e-01 2.76144e-01 -opls_195_ CO 6 12.01100 0.365 A 3.50000e-01 0.138072 ; scaled +opls_195_ CO 6 12.01100 0.365 A 0.35 0.138072 ; scaled opls_196 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_196_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; 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scaled +opls_208_ CT 6 12.01100 0.180 A 0.35 0.138072 ; scaled opls_209 CT 6 12.01100 -0.013 A 3.50000e-01 2.76144e-01 -opls_209_ CT 6 12.01100 -0.013 A 3.50000e-01 0.138072 ; scaled +opls_209_ CT 6 12.01100 -0.013 A 0.35 0.138072 ; scaled opls_210 CT 6 12.01100 0.048 A 3.50000e-01 2.76144e-01 -opls_210_ CT 6 12.01100 0.048 A 3.50000e-01 0.138072 ; scaled +opls_210_ CT 6 12.01100 0.048 A 0.35 0.138072 ; scaled opls_211 CT 6 12.01100 0.107 A 3.50000e-01 2.76144e-01 -opls_211_ CT 6 12.01100 0.107 A 3.50000e-01 0.138072 ; scaled +opls_211_ CT 6 12.01100 0.107 A 0.35 0.138072 ; scaled opls_212 CT 6 12.01100 0.168 A 3.50000e-01 2.76144e-01 -opls_212_ CT 6 12.01100 0.168 A 3.50000e-01 0.138072 ; scaled +opls_212_ CT 6 12.01100 0.168 A 0.35 0.138072 ; scaled opls_213 CT 6 12.01100 0.037 A 3.50000e-01 2.76144e-01 -opls_213_ CT 6 12.01100 0.037 A 3.50000e-01 0.138072 ; scaled +opls_213_ CT 6 12.01100 0.037 A 0.35 0.138072 ; scaled opls_214 CT 6 12.01100 0.098 A 3.50000e-01 2.76144e-01 -opls_214_ CT 6 12.01100 0.098 A 3.50000e-01 0.138072 ; 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scaled +opls_908_ CT 6 12.01100 0.090 A 0.35 0.138072 ; scaled opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00 -opls_909_ H 1 1.00800 0.360 A 0.00000e+00 0 ; scaled +opls_909_ H 1 1.00800 0.360 A 0 0 ; scaled opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00 -opls_910_ H 1 1.00800 0.380 A 0.00000e+00 0 ; scaled +opls_910_ H 1 1.00800 0.380 A 0 0 ; scaled opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02 -opls_911_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled +opls_911_ HC 1 1.00800 0.060 A 0.25 0.03138 ; scaled opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_912_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_912_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_912B CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_912B_ CT_2 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_912B_ CT_2 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_913 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01 -opls_913_ CT 6 12.01100 0.180 A 3.50000e-01 0.138072 ; scaled +opls_913_ CT 6 12.01100 0.180 A 0.35 0.138072 ; scaled opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01 -opls_914_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled +opls_914_ CT 6 12.01100 0.140 A 0.35 0.138072 ; scaled opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01 -opls_915_ CT 6 12.01100 0.150 A 3.50000e-01 0.138072 ; scaled +opls_915_ CT 6 12.01100 0.150 A 0.35 0.138072 ; scaled opls_916 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01 -opls_916_ CA 6 12.01100 0.180 A 3.55000e-01 0.14644 ; scaled +opls_916_ CA 6 12.01100 0.180 A 0.355 0.14644 ; scaled opls_917 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01 -opls_917_ CA 6 12.01100 0.200 A 3.55000e-01 0.14644 ; scaled +opls_917_ CA 6 12.01100 0.200 A 0.355 0.14644 ; scaled opls_918 CA 6 12.01100 0.210 A 3.55000e-01 2.92880e-01 -opls_918_ CA 6 12.01100 0.210 A 3.55000e-01 0.14644 ; scaled +opls_918_ CA 6 12.01100 0.210 A 0.355 0.14644 ; scaled opls_925 CZ 6 12.01100 -0.210 A 3.30000e-01 3.59824e-01 -opls_925_ CZ 6 12.01100 -0.210 A 3.30000e-01 0.179912 ; scaled +opls_925_ CZ 6 12.01100 -0.210 A 0.33 0.179912 ; scaled opls_926 HC 1 1.00800 0.200 A 2.42000e-01 6.27600e-02 -opls_926_ HC 1 1.00800 0.200 A 2.42000e-01 0.03138 ; scaled +opls_926_ HC 1 1.00800 0.200 A 0.242 0.03138 ; scaled opls_927 CZ 6 12.01100 0.010 A 3.30000e-01 8.78640e-01 -opls_927_ CZ 6 12.01100 0.010 A 3.30000e-01 0.43932 ; scaled +opls_927_ CZ 6 12.01100 0.010 A 0.33 0.43932 ; scaled opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01 -opls_928_ CZ 6 12.01100 0.010 A 3.30000e-01 0.28242 ; scaled +opls_928_ CZ 6 12.01100 0.010 A 0.33 0.28242 ; scaled opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01 -opls_929_ CZ 6 12.01100 0.010 A 3.30000e-01 0.2092 ; scaled +opls_929_ CZ 6 12.01100 0.010 A 0.33 0.2092 ; scaled opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02 -opls_930_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled +opls_930_ HC 1 1.00800 0.060 A 0.25 0.03138 ; scaled opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01 -opls_931_ CZ 6 12.01100 0.000 A 3.30000e-01 0.43932 ; scaled +opls_931_ CZ 6 12.01100 0.000 A 0.33 0.43932 ; scaled opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01 -opls_940_ N3 7 14.00670 -0.100 A 3.25000e-01 0.35564 ; scaled +opls_940_ N3 7 14.00670 -0.100 A 0.325 0.35564 ; scaled opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00 -opls_941_ H3 1 1.00800 0.290 A 0.00000e+00 0 ; scaled +opls_941_ H3 1 1.00800 0.290 A 0 0 ; scaled opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01 -opls_942_ CT 6 12.01100 0.090 A 3.50000e-01 0.138072 ; scaled +opls_942_ CT 6 12.01100 0.090 A 0.35 0.138072 ; scaled opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01 -opls_943_ CT 6 12.01100 0.150 A 3.50000e-01 0.138072 ; scaled +opls_943_ CT 6 12.01100 0.150 A 0.35 0.138072 ; scaled opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01 -opls_944_ CT 6 12.01100 0.210 A 3.50000e-01 0.138072 ; scaled +opls_944_ CT 6 12.01100 0.210 A 0.35 0.138072 ; scaled opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01 -opls_945_ CT 6 12.01100 0.270 A 3.50000e-01 0.138072 ; scaled +opls_945_ CT 6 12.01100 0.270 A 0.35 0.138072 ; scaled opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01 -opls_950_ HC 1 1.00800 0.074 A 2.50000e-01 0.06276 ; scaled +opls_950_ HC 1 1.00800 0.074 A 0.25 0.06276 ; scaled opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01 -opls_951_ CT 6 12.01100 -0.029 A 3.50000e-01 0.138072 ; scaled +opls_951_ CT 6 12.01100 -0.029 A 0.35 0.138072 ; scaled opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 -opls_952_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled +opls_952_ C 6 12.01100 0.700 A 0.375 0.21966 ; scaled opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01 -opls_953_ N3 7 14.00670 -0.352 A 3.25000e-01 0.35564 ; scaled +opls_953_ N3 7 14.00670 -0.352 A 0.325 0.35564 ; scaled opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01 -opls_954_ O2 8 15.99940 -0.709 A 2.96000e-01 0.43932 ; scaled +opls_954_ O2 8 15.99940 -0.709 A 0.296 0.43932 ; scaled opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00 -opls_955_ H3 1 1.00800 0.317 A 0.00000e+00 0 ; scaled +opls_955_ H3 1 1.00800 0.317 A 0 0 ; scaled opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01 -opls_956_ F 9 18.99840 -0.220 A 2.94000e-01 0.127612 ; scaled +opls_956_ F 9 18.99840 -0.220 A 0.294 0.127612 ; scaled opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01 -opls_957_ CT 6 12.01100 0.020 A 3.50000e-01 0.138072 ; scaled +opls_957_ CT 6 12.01100 0.020 A 0.35 0.138072 ; scaled opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01 -opls_958_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled +opls_958_ HC 1 1.00800 0.100 A 0.25 0.06276 ; scaled opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_959_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_959_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01 -opls_960_ CT 6 12.01100 0.220 A 3.50000e-01 0.138072 ; scaled +opls_960_ CT 6 12.01100 0.220 A 0.35 0.138072 ; scaled opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01 -opls_961_ CT 6 12.01100 0.360 A 3.50000e-01 0.138072 ; scaled +opls_961_ CT 6 12.01100 0.360 A 0.35 0.138072 ; scaled opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01 -opls_962_ CT 6 12.01100 0.240 A 3.50000e-01 0.138072 ; scaled +opls_962_ CT 6 12.01100 0.240 A 0.35 0.138072 ; scaled opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01 -opls_963_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled +opls_963_ CT 6 12.01100 0.120 A 0.35 0.138072 ; scaled opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01 -opls_964_ CT 6 12.01100 0.480 A 3.50000e-01 0.202924 ; scaled +opls_964_ CT 6 12.01100 0.480 A 0.35 0.202924 ; scaled opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01 -opls_965_ F 9 18.99840 -0.120 A 2.95000e-01 0.110876 ; scaled +opls_965_ F 9 18.99840 -0.120 A 0.295 0.110876 ; scaled ; special dummy-type particles MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MNH3_ MNH3 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MNH3_ MNH3 0 0.00000 0.000 A 0 0 ; scaled MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MNH2_ MNH2 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MNH2_ MNH2 0 0.00000 0.000 A 0 0 ; scaled MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MCH3A_ MCH3A 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MCH3A_ MCH3A 0 0.00000 0.000 A 0 0 ; scaled MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MCH3B_ MCH3B 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MCH3B_ MCH3B 0 0.00000 0.000 A 0 0 ; scaled MW MW 0 0.00000 0.000 A 0.00000e+00 0.00000e+00 -MW_ MW 0 0.00000 0.000 A 0.00000e+00 0 ; scaled +MW_ MW 0 0.00000 0.000 A 0 0 ; scaled ; These ion atomtypes are NOT part of OPLS, but since they are ; needed for some proteins. Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00 -Cu2+_ Cu2+ 29 63.54600 2.000 A 2.08470e-01 2.38488 ; scaled +Cu2+_ Cu2+ 29 63.54600 2.000 A 0.20847 2.38488 ; scaled Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02 -Fe2+_ Fe2+ 26 55.84700 2.000 A 2.59400e-01 0.027196 ; scaled +Fe2+_ Fe2+ 26 55.84700 2.000 A 0.2594 0.027196 ; scaled ; Added by DvdS 05/2005 copied from GROMACS force field. SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00 -SI_ SI 14 28.08000 0.000 A 3.38550e-01 1.22352 ; scaled +SI_ SI 14 28.08000 0.000 A 0.33855 1.22352 ; scaled ; Some esoteric OPLS atomtypes are not freely available (or depreciated). ; Interaction types involving these have been commented out.