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Commit c5d605a7 authored by Giovanni Bussi's avatar Giovanni Bussi
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Merge branch 'v2.1' into v2.2 

Conflicts:
	regtest/multicolvar/rt21/derivatives.reference
	regtest/multicolvar/rt21/plumed.dat
parents b2a0321b e02816d5
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regtest/basic/rt-molfile-6/out.gro.reference
+ 12
− 12
View file @ c5d605a7
Made with PLUMED t=0.000000 Made with PLUMED t=0.000000
2 2
0 X 1 6.422 10.929 5.097 0 X 1 6.422000 10.929000 5.097000
0 X 2 6.412 11.021 5.136 0 X 2 6.412000 11.021000 5.136000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Made with PLUMED t=1.000000 Made with PLUMED t=1.000000
2 2
0 X 1 6.422 10.929 5.097 0 X 1 6.422000 10.929000 5.097000
0 X 2 6.412 11.021 5.136 0 X 2 6.412000 11.021000 5.136000
11.2764999 11.2764999 7.9736896 0.0000000 0.0000000 0.0000000 0.0000000 5.6382500 5.6382501 11.276500 11.276500 7.973690 0.000000 0.000000 0.000000 0.000000 5.638250 5.638250
Made with PLUMED t=2.000000 Made with PLUMED t=2.000000
2 2
0 X 1 6.422 10.929 5.097 0 X 1 6.422000 10.929000 5.097000
0 X 2 6.412 11.021 5.136 0 X 2 6.412000 11.021000 5.136000
1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500 1.276500 1.276500 0.902622 0.000000 0.000000 0.000000 0.000000 0.638250 0.638250
Made with PLUMED t=3.000000 Made with PLUMED t=3.000000
2 2
0 X 1 6.422 10.929 5.097 0 X 1 6.422000 10.929000 5.097000
0 X 2 6.412 11.021 5.136 0 X 2 6.412000 11.021000 5.136000
1.2765000 1.2765000 0.9026218 0.0000000 0.0000000 0.0000000 0.0000000 0.6382500 0.6382500 1.276500 1.276500 0.902622 0.000000 0.000000 0.000000 0.000000 0.638250 0.638250
regtest/basic/rt-molfile-6/plumed.dat
+ 1
− 1
View file @ c5d605a7
DUMPATOMS FILE=out.gro ATOMS=1-2 DUMPATOMS FILE=out.gro ATOMS=1-2 PRECISION=6
regtest/basic/rt16/mu1.reference
+ 195
− 195
View file @ c5d605a7
#! FIELDS time parameter mu1 mu1n #! FIELDS time parameter mu1 mu1n
0.000000 0 -0.0297783047 -0.0297783017 0.000000 0 -0.02978 -0.02978
0.000000 1 0.0019264368 0.0019264817 0.000000 1 0.00193 0.00193
0.000000 2 -0.4991087471 -0.4991087317 0.000000 2 -0.49911 -0.49911
0.000000 3 -0.0297783047 -0.0297783017 0.000000 3 -0.02978 -0.02978
0.000000 4 0.0019264368 0.0019264817 0.000000 4 0.00193 0.00193
0.000000 5 -0.4991087471 -0.4991087317 0.000000 5 -0.49911 -0.49911
0.000000 6 -0.0297783047 -0.0297783017 0.000000 6 -0.02978 -0.02978
0.000000 7 0.0019264368 0.0019264817 0.000000 7 0.00193 0.00193
0.000000 8 -0.4991087471 -0.4991087317 0.000000 8 -0.49911 -0.49911
0.000000 9 -0.0297783047 -0.0297783017 0.000000 9 -0.02978 -0.02978
0.000000 10 0.0019264368 0.0019264817 0.000000 10 0.00193 0.00193
0.000000 11 -0.4991087471 -0.4991087317 0.000000 11 -0.49911 -0.49911
0.000000 12 -0.0297783047 -0.0297783017 0.000000 12 -0.02978 -0.02978
0.000000 13 0.0019264368 0.0019264817 0.000000 13 0.00193 0.00193
0.000000 14 -0.4991087471 -0.4991087317 0.000000 14 -0.49911 -0.49911
0.000000 15 0.0297783047 0.0297783017 0.000000 15 0.02978 0.02978
0.000000 16 -0.0019264368 -0.0019264221 0.000000 16 -0.00193 -0.00193
0.000000 17 0.4991087471 0.4991087914 0.000000 17 0.49911 0.49911
0.000000 18 0.0297783047 0.0297783017 0.000000 18 0.02978 0.02978
0.000000 19 -0.0019264368 -0.0019264221 0.000000 19 -0.00193 -0.00193
0.000000 20 0.4991087471 0.4991087914 0.000000 20 0.49911 0.49911
0.000000 21 0.0297783047 0.0297783017 0.000000 21 0.02978 0.02978
0.000000 22 -0.0019264368 -0.0019264221 0.000000 22 -0.00193 -0.00193
0.000000 23 0.4991087471 0.4991087914 0.000000 23 0.49911 0.49911
0.000000 24 0.0297783047 0.0297783017 0.000000 24 0.02978 0.02978
0.000000 25 -0.0019264368 -0.0019264221 0.000000 25 -0.00193 -0.00193
0.000000 26 0.4991087471 0.4991087914 0.000000 26 0.49911 0.49911
0.000000 27 0.0297783047 0.0297783017 0.000000 27 0.02978 0.02978
0.000000 28 -0.0019264368 -0.0019264221 0.000000 28 -0.00193 -0.00193
0.000000 29 0.4991087471 0.4991087914 0.000000 29 0.49911 0.49911
0.000000 30 -0.0194446577 -0.0194446461 0.000000 30 -0.01944 -0.01944
0.000000 31 0.0012579260 0.0012578067 0.000000 31 0.00126 0.00126
0.000000 32 -0.3259083706 -0.3259085836 0.000000 32 -0.32591 -0.32591
0.000000 33 0.0012579260 0.0012578067 0.000000 33 0.00126 0.00126
0.000000 34 -0.0000813785 -0.0000813910 0.000000 34 -0.00008 -0.00008
0.000000 35 0.0210838694 0.0210835791 0.000000 35 0.02108 0.02108
0.000000 36 -0.3259083706 -0.3259085836 0.000000 36 -0.32591 -0.32591
0.000000 37 0.0210838694 0.0210838794 0.000000 37 0.02108 0.02108
0.000000 38 -5.4624909079 -5.4624907394 0.000000 38 -5.46249 -5.46249
0.050000 0 -0.0217760387 -0.0217760801 0.050000 0 -0.02178 -0.02178
0.050000 1 0.0055479499 0.0055479407 0.050000 1 0.00555 0.00555
0.050000 2 -0.4994947691 -0.4994947910 0.050000 2 -0.49949 -0.49949
0.050000 3 -0.0217760387 -0.0217760801 0.050000 3 -0.02178 -0.02178
0.050000 4 0.0055479499 0.0055479407 0.050000 4 0.00555 0.00555
0.050000 5 -0.4994947691 -0.4994947910 0.050000 5 -0.49949 -0.49949
0.050000 6 -0.0217760387 -0.0217760801 0.050000 6 -0.02178 -0.02178
0.050000 7 0.0055479499 0.0055479407 0.050000 7 0.00555 0.00555
0.050000 8 -0.4994947691 -0.4994947910 0.050000 8 -0.49949 -0.49949
0.050000 9 -0.0217760387 -0.0217760801 0.050000 9 -0.02178 -0.02178
0.050000 10 0.0055479499 0.0055479407 0.050000 10 0.00555 0.00555
0.050000 11 -0.4994947691 -0.4994947910 0.050000 11 -0.49949 -0.49949
0.050000 12 -0.0217760387 -0.0217760801 0.050000 12 -0.02178 -0.02178
0.050000 13 0.0055479499 0.0055479407 0.050000 13 0.00555 0.00555
0.050000 14 -0.4994947691 -0.4994947910 0.050000 14 -0.49949 -0.49949
0.050000 15 0.0217760387 0.0217760205 0.050000 15 0.02178 0.02178
0.050000 16 -0.0055479499 -0.0055480003 0.050000 16 -0.00555 -0.00555
0.050000 17 0.4994947691 0.4994947314 0.050000 17 0.49949 0.49949
0.050000 18 0.0217760387 0.0217760205 0.050000 18 0.02178 0.02178
0.050000 19 -0.0055479499 -0.0055480003 0.050000 19 -0.00555 -0.00555
0.050000 20 0.4994947691 0.4994947314 0.050000 20 0.49949 0.49949
0.050000 21 0.0217760387 0.0217760205 0.050000 21 0.02178 0.02178
0.050000 22 -0.0055479499 -0.0055480003 0.050000 22 -0.00555 -0.00555
0.050000 23 0.4994947691 0.4994947314 0.050000 23 0.49949 0.49949
0.050000 24 0.0217760387 0.0217760205 0.050000 24 0.02178 0.02178
0.050000 25 -0.0055479499 -0.0055480003 0.050000 25 -0.00555 -0.00555
0.050000 26 0.4994947691 0.4994947314 0.050000 26 0.49949 0.49949
0.050000 27 0.0217760387 0.0217760205 0.050000 27 0.02178 0.02178
0.050000 28 -0.0055479499 -0.0055480003 0.050000 28 -0.00555 -0.00555
0.050000 29 0.4994947691 0.4994947314 0.050000 29 0.49949 0.49949
0.050000 30 -0.0104343235 -0.0104342693 0.050000 30 -0.01043 -0.01043
0.050000 31 0.0026583855 0.0026585732 0.050000 31 0.00266 0.00266
0.050000 32 -0.2393405939 -0.2393400687 0.050000 32 -0.23934 -0.23934
0.050000 33 0.0026583855 0.0026585732 0.050000 33 0.00266 0.00266
0.050000 34 -0.0006772852 -0.0006769571 0.050000 34 -0.00068 -0.00068
0.050000 35 0.0609775566 0.0609777952 0.050000 35 0.06098 0.06098
0.050000 36 -0.2393405939 -0.2393403691 0.050000 36 -0.23934 -0.23934
0.050000 37 0.0609775566 0.0609777952 0.050000 37 0.06098 0.06098
0.050000 38 -5.4899505157 -5.4899504493 0.050000 38 -5.48995 -5.48995
0.100000 0 -0.0137883171 -0.0137882829 0.100000 0 -0.01379 -0.01379
0.100000 1 0.0113627884 0.0113627911 0.100000 1 0.01136 0.01136
0.100000 2 -0.4996806674 -0.4996806383 0.100000 2 -0.49968 -0.49968
0.100000 3 -0.0137883171 -0.0137882829 0.100000 3 -0.01379 -0.01379
0.100000 4 0.0113627884 0.0113627911 0.100000 4 0.01136 0.01136
0.100000 5 -0.4996806674 -0.4996806383 0.100000 5 -0.49968 -0.49968
0.100000 6 -0.0137883171 -0.0137882829 0.100000 6 -0.01379 -0.01379
0.100000 7 0.0113627884 0.0113627911 0.100000 7 0.01136 0.01136
0.100000 8 -0.4996806674 -0.4996806383 0.100000 8 -0.49968 -0.49968
0.100000 9 -0.0137883171 -0.0137882829 0.100000 9 -0.01379 -0.01379
0.100000 10 0.0113627884 0.0113627911 0.100000 10 0.01136 0.01136
0.100000 11 -0.4996806674 -0.4996806383 0.100000 11 -0.49968 -0.49968
0.100000 12 -0.0137883171 -0.0137882829 0.100000 12 -0.01379 -0.01379
0.100000 13 0.0113627884 0.0113627911 0.100000 13 0.01136 0.01136
0.100000 14 -0.4996806674 -0.4996806383 0.100000 14 -0.49968 -0.49968
0.100000 15 0.0137883171 0.0137883425 0.100000 15 0.01379 0.01379
0.100000 16 -0.0113627884 -0.0113627911 0.100000 16 -0.01136 -0.01136
0.100000 17 0.4996806674 0.4996806383 0.100000 17 0.49968 0.49968
0.100000 18 0.0137883171 0.0137883425 0.100000 18 0.01379 0.01379
0.100000 19 -0.0113627884 -0.0113627911 0.100000 19 -0.01136 -0.01136
0.100000 20 0.4996806674 0.4996806383 0.100000 20 0.49968 0.49968
0.100000 21 0.0137883171 0.0137883425 0.100000 21 0.01379 0.01379
0.100000 22 -0.0113627884 -0.0113627911 0.100000 22 -0.01136 -0.01136
0.100000 23 0.4996806674 0.4996806383 0.100000 23 0.49968 0.49968
0.100000 24 0.0137883171 0.0137883425 0.100000 24 0.01379 0.01379
0.100000 25 -0.0113627884 -0.0113627911 0.100000 25 -0.01136 -0.01136
0.100000 26 0.4996806674 0.4996806383 0.100000 26 0.49968 0.49968
0.100000 27 0.0137883171 0.0137883425 0.100000 27 0.01379 0.01379
0.100000 28 -0.0113627884 -0.0113627911 0.100000 28 -0.01136 -0.01136
0.100000 29 0.4996806674 0.4996806383 0.100000 29 0.49968 0.49968
0.100000 30 -0.0041847327 -0.0041848802 0.100000 30 -0.00418 -0.00418
0.100000 31 0.0034485886 0.0034484566 0.100000 31 0.00345 0.00345
0.100000 32 -0.1516523037 -0.1516522020 0.100000 32 -0.15165 -0.15165
0.100000 33 0.0034485886 0.0034484566 0.100000 33 0.00345 0.00345
0.100000 34 -0.0028419409 -0.0028420785 0.100000 34 -0.00284 -0.00284
0.100000 35 0.1249748635 0.1249748671 0.100000 35 0.12497 0.12497
0.100000 36 -0.1516523037 -0.1516522020 0.100000 36 -0.15165 -0.15165
0.100000 37 0.1249748635 0.1249748671 0.100000 37 0.12497 0.12497
0.100000 38 -5.4957921208 -5.4957922826 0.100000 38 -5.49579 -5.49579
0.150000 0 -0.0058128616 -0.0058128238 0.150000 0 -0.00581 -0.00581
0.150000 1 0.0167205309 0.0167205334 0.150000 1 0.01672 0.01672
0.150000 2 -0.4996865362 -0.4996865392 0.150000 2 -0.49969 -0.49969
0.150000 3 -0.0058128616 -0.0058128238 0.150000 3 -0.00581 -0.00581
0.150000 4 0.0167205309 0.0167205334 0.150000 4 0.01672 0.01672
0.150000 5 -0.4996865362 -0.4996865392 0.150000 5 -0.49969 -0.49969
0.150000 6 -0.0058128616 -0.0058128238 0.150000 6 -0.00581 -0.00581
0.150000 7 0.0167205309 0.0167205334 0.150000 7 0.01672 0.01672
0.150000 8 -0.4996865362 -0.4996865392 0.150000 8 -0.49969 -0.49969
0.150000 9 -0.0058128616 -0.0058128238 0.150000 9 -0.00581 -0.00581
0.150000 10 0.0167205309 0.0167205334 0.150000 10 0.01672 0.01672
0.150000 11 -0.4996865362 -0.4996865392 0.150000 11 -0.49969 -0.49969
0.150000 12 -0.0058128616 -0.0058128238 0.150000 12 -0.00581 -0.00581
0.150000 13 0.0167205309 0.0167205334 0.150000 13 0.01672 0.01672
0.150000 14 -0.4996865362 -0.4996865392 0.150000 14 -0.49969 -0.49969
0.150000 15 0.0058128616 0.0058128834 0.150000 15 0.00581 0.00581
0.150000 16 -0.0167205309 -0.0167205334 0.150000 16 -0.01672 -0.01672
0.150000 17 0.4996865362 0.4996865392 0.150000 17 0.49969 0.49969
0.150000 18 0.0058128616 0.0058128834 0.150000 18 0.00581 0.00581
0.150000 19 -0.0167205309 -0.0167205334 0.150000 19 -0.01672 -0.01672
0.150000 20 0.4996865362 0.4996865392 0.150000 20 0.49969 0.49969
0.150000 21 0.0058128616 0.0058128834 0.150000 21 0.00581 0.00581
0.150000 22 -0.0167205309 -0.0167205334 0.150000 22 -0.01672 -0.01672
0.150000 23 0.4996865362 0.4996865392 0.150000 23 0.49969 0.49969
0.150000 24 0.0058128616 0.0058128834 0.150000 24 0.00581 0.00581
0.150000 25 -0.0167205309 -0.0167205334 0.150000 25 -0.01672 -0.01672
0.150000 26 0.4996865362 0.4996865392 0.150000 26 0.49969 0.49969
0.150000 27 0.0058128616 0.0058128834 0.150000 27 0.00581 0.00581
0.150000 28 -0.0167205309 -0.0167205334 0.150000 28 -0.01672 -0.01672
0.150000 29 0.4996865362 0.4996865392 0.150000 29 0.49969 0.49969
0.150000 30 -0.0007418169 -0.0007418296 0.150000 30 -0.00074 -0.00074
0.150000 31 0.0021338151 0.0021338865 0.150000 31 0.00213 0.00213
0.150000 32 -0.0637682314 -0.0637682159 0.150000 32 -0.06377 -0.06377
0.150000 33 0.0021338151 0.0021338865 0.150000 33 0.00213 0.00213
0.150000 34 -0.0061378584 -0.0061379645 0.150000 34 -0.00614 -0.00614
0.150000 35 0.1834275023 0.1834274382 0.150000 35 0.18343 0.18343
0.150000 36 -0.0637682314 -0.0637682159 0.150000 36 -0.06377 -0.06377
0.150000 37 0.1834275023 0.1834274382 0.150000 37 0.18343 0.18343
0.150000 38 -5.4816592712 -5.4816590765 0.150000 38 -5.48166 -5.48166
0.200000 0 -0.0009680316 -0.0009680390 0.200000 0 -0.00097 -0.00097
0.200000 1 0.0177428491 0.0177428722 0.200000 1 0.01774 0.01774
0.200000 2 -0.4996841545 -0.4996841550 0.200000 2 -0.49968 -0.49968
0.200000 3 -0.0009680316 -0.0009680390 0.200000 3 -0.00097 -0.00097
0.200000 4 0.0177428491 0.0177428722 0.200000 4 0.01774 0.01774
0.200000 5 -0.4996841545 -0.4996841550 0.200000 5 -0.49968 -0.49968
0.200000 6 -0.0009680316 -0.0009680390 0.200000 6 -0.00097 -0.00097
0.200000 7 0.0177428491 0.0177428722 0.200000 7 0.01774 0.01774
0.200000 8 -0.4996841545 -0.4996841550 0.200000 8 -0.49968 -0.49968
0.200000 9 -0.0009680316 -0.0009680390 0.200000 9 -0.00097 -0.00097
0.200000 10 0.0177428491 0.0177428722 0.200000 10 0.01774 0.01774
0.200000 11 -0.4996841545 -0.4996841550 0.200000 11 -0.49968 -0.49968
0.200000 12 -0.0009680316 -0.0009680390 0.200000 12 -0.00097 -0.00097
0.200000 13 0.0177428491 0.0177428722 0.200000 13 0.01774 0.01774
0.200000 14 -0.4996841545 -0.4996841550 0.200000 14 -0.49968 -0.49968
0.200000 15 0.0009680316 0.0009680390 0.200000 15 0.00097 0.00097
0.200000 16 -0.0177428491 -0.0177428722 0.200000 16 -0.01774 -0.01774
0.200000 17 0.4996841545 0.4996841550 0.200000 17 0.49968 0.49968
0.200000 18 0.0009680316 0.0009680390 0.200000 18 0.00097 0.00097
0.200000 19 -0.0177428491 -0.0177428722 0.200000 19 -0.01774 -0.01774
0.200000 20 0.4996841545 0.4996841550 0.200000 20 0.49968 0.49968
0.200000 21 0.0009680316 0.0009680390 0.200000 21 0.00097 0.00097
0.200000 22 -0.0177428491 -0.0177428722 0.200000 22 -0.01774 -0.01774
0.200000 23 0.4996841545 0.4996841550 0.200000 23 0.49968 0.49968
0.200000 24 0.0009680316 0.0009680390 0.200000 24 0.00097 0.00097
0.200000 25 -0.0177428491 -0.0177428722 0.200000 25 -0.01774 -0.01774
0.200000 26 0.4996841545 0.4996841550 0.200000 26 0.49968 0.49968
0.200000 27 0.0009680316 0.0009680390 0.200000 27 0.00097 0.00097
0.200000 28 -0.0177428491 -0.0177428722 0.200000 28 -0.01774 -0.01774
0.200000 29 0.4996841545 0.4996841550 0.200000 29 0.49968 0.49968
0.200000 30 -0.0000204703 -0.0000204228 0.200000 30 -0.00002 -0.00002
0.200000 31 0.0003751962 0.0003751195 0.200000 31 0.00038 0.00038
0.200000 32 -0.0105664877 -0.0105664171 0.200000 32 -0.01057 -0.01057
0.200000 33 0.0003751962 0.0003751195 0.200000 33 0.00038 0.00038
0.200000 34 -0.0068768928 -0.0068770911 0.200000 34 -0.00688 -0.00688
0.200000 35 0.1936709464 0.1936709942 0.200000 35 0.19367 0.19367
0.200000 36 -0.0105664877 -0.0105664171 0.200000 36 -0.01057 -0.01057
0.200000 37 0.1936709464 0.1936709942 0.200000 37 0.19367 0.19367
0.200000 38 -5.4542707589 -5.4542708466 0.200000 38 -5.45427 -5.45427
regtest/basic/rt16/mu1corr.reference
+ 135
− 135
View file @ c5d605a7
#! FIELDS time parameter mu1corr mu1corrn #! FIELDS time parameter mu1corr mu1corrn
0.000000 0 -0.0443748185 -0.0443748087 0.000000 0 -0.04437 -0.04437
0.000000 1 0.0271528945 0.0271528959 0.000000 1 0.02715 0.02715
0.000000 2 -0.1583394252 -0.1583394259 0.000000 2 -0.15834 -0.15834
0.000000 3 -0.0443748185 -0.0443748087 0.000000 3 -0.04437 -0.04437
0.000000 4 0.0271528945 0.0271528959 0.000000 4 0.02715 0.02715
0.000000 5 -0.1583394252 -0.1583394259 0.000000 5 -0.15834 -0.15834
0.000000 6 -0.0443748185 -0.0443748087 0.000000 6 -0.04437 -0.04437
0.000000 7 0.0271528945 0.0271528959 0.000000 7 0.02715 0.02715
0.000000 8 -0.1583394252 -0.1583394259 0.000000 8 -0.15834 -0.15834
0.000000 9 -0.0443748185 -0.0443748087 0.000000 9 -0.04437 -0.04437
0.000000 10 0.0271528945 0.0271528959 0.000000 10 0.02715 0.02715
0.000000 11 -0.1583394252 -0.1583394259 0.000000 11 -0.15834 -0.15834
0.000000 12 -0.0443748185 -0.0443748236 0.000000 12 -0.04437 -0.04437
0.000000 13 0.0271528945 0.0271528959 0.000000 13 0.02715 0.02715
0.000000 14 -0.1583394252 -0.1583394259 0.000000 14 -0.15834 -0.15834
0.000000 15 0.2218740927 0.2218741030 0.000000 15 0.22187 0.22187
0.000000 16 -0.1357644725 -0.1357644647 0.000000 16 -0.13576 -0.13576
0.000000 17 0.7916971261 0.7916971445 0.000000 17 0.79170 0.79170
0.000000 18 -0.1136212553 -0.1136212697 0.000000 18 -0.11362 -0.11362
0.000000 19 0.0695247002 0.0695246787 0.000000 19 0.06952 0.06952
0.000000 20 -0.4054264298 -0.4054266385 0.000000 20 -0.40543 -0.40543
0.000000 21 0.0695247002 0.0695246787 0.000000 21 0.06952 0.06952
0.000000 22 -0.0425420748 -0.0425420524 0.000000 22 -0.04254 -0.04254
0.000000 23 0.2480799119 0.2480798429 0.000000 23 0.24808 0.24808
0.000000 24 -0.4054264298 -0.4054264133 0.000000 24 -0.40543 -0.40543
0.000000 25 0.2480799119 0.2480798429 0.000000 25 0.24808 0.24808
0.000000 26 -1.4466535292 -1.4466536067 0.000000 26 -1.44665 -1.44665
0.050000 0 -0.0439293839 -0.0439293832 0.050000 0 -0.04393 -0.04393
0.050000 1 0.0252019973 0.0252019912 0.050000 1 0.02520 0.02520
0.050000 2 -0.1587855357 -0.1587855518 0.050000 2 -0.15879 -0.15879
0.050000 3 -0.0439293839 -0.0439293832 0.050000 3 -0.04393 -0.04393
0.050000 4 0.0252019973 0.0252019912 0.050000 4 0.02520 0.02520
0.050000 5 -0.1587855357 -0.1587855518 0.050000 5 -0.15879 -0.15879
0.050000 6 -0.0439293839 -0.0439293832 0.050000 6 -0.04393 -0.04393
0.050000 7 0.0252019973 0.0252019912 0.050000 7 0.02520 0.02520
0.050000 8 -0.1587855357 -0.1587855518 0.050000 8 -0.15879 -0.15879
0.050000 9 -0.0439293839 -0.0439293832 0.050000 9 -0.04393 -0.04393
0.050000 10 0.0252019973 0.0252019912 0.050000 10 0.02520 0.02520
0.050000 11 -0.1587855357 -0.1587855518 0.050000 11 -0.15879 -0.15879
0.050000 12 -0.0439293839 -0.0439293832 0.050000 12 -0.04393 -0.04393
0.050000 13 0.0252019973 0.0252019912 0.050000 13 0.02520 0.02520
0.050000 14 -0.1587855357 -0.1587855518 0.050000 14 -0.15879 -0.15879
0.050000 15 0.2196469193 0.2196469158 0.050000 15 0.21965 0.21965
0.050000 16 -0.1260099865 -0.1260099858 0.050000 16 -0.12601 -0.12601
0.050000 17 0.7939276784 0.7939276844 0.050000 17 0.79393 0.79393
0.050000 18 -0.1110375735 -0.1110375551 0.050000 18 -0.11104 -0.11104
0.050000 19 0.0637015223 0.0637015414 0.050000 19 0.06370 0.06370
0.050000 20 -0.4013523304 -0.4013522819 0.050000 20 -0.40135 -0.40135
0.050000 21 0.0637015223 0.0637015414 0.050000 21 0.06370 0.06370
0.050000 22 -0.0365451425 -0.0365450956 0.050000 22 -0.03655 -0.03655
0.050000 23 0.2302531804 0.2302532564 0.050000 23 0.23025 0.23025
0.050000 24 -0.4013523304 -0.4013522819 0.050000 24 -0.40135 -0.40135
0.050000 25 0.2302531804 0.2302531813 0.050000 25 0.23025 0.23025
0.050000 26 -1.4507133763 -1.4507133970 0.050000 26 -1.45071 -1.45071
0.100000 0 -0.0436353351 -0.0436353236 0.100000 0 -0.04364 -0.04364
0.100000 1 0.0232393502 0.0232393593 0.100000 1 0.02324 0.02324
0.100000 2 -0.1591655362 -0.1591655314 0.100000 2 -0.15917 -0.15917
0.100000 3 -0.0436353351 -0.0436353236 0.100000 3 -0.04364 -0.04364
0.100000 4 0.0232393502 0.0232393593 0.100000 4 0.02324 0.02324
0.100000 5 -0.1591655362 -0.1591655314 0.100000 5 -0.15917 -0.15917
0.100000 6 -0.0436353351 -0.0436353236 0.100000 6 -0.04364 -0.04364
0.100000 7 0.0232393502 0.0232393593 0.100000 7 0.02324 0.02324
0.100000 8 -0.1591655362 -0.1591655314 0.100000 8 -0.15917 -0.15917
0.100000 9 -0.0436353351 -0.0436353236 0.100000 9 -0.04364 -0.04364
0.100000 10 0.0232393502 0.0232393593 0.100000 10 0.02324 0.02324
0.100000 11 -0.1591655362 -0.1591655314 0.100000 11 -0.15917 -0.15917
0.100000 12 -0.0436353351 -0.0436353236 0.100000 12 -0.04364 -0.04364
0.100000 13 0.0232393502 0.0232393593 0.100000 13 0.02324 0.02324
0.100000 14 -0.1591655362 -0.1591655314 0.100000 14 -0.15917 -0.15917
0.100000 15 0.2181766757 0.2181766927 0.100000 15 0.21818 0.21818
0.100000 16 -0.1161967508 -0.1161967367 0.100000 16 -0.11620 -0.11620
0.100000 17 0.7958276809 0.7958277017 0.100000 17 0.79583 0.79583
0.100000 18 -0.1098501507 -0.1098501772 0.100000 18 -0.10985 -0.10985
0.100000 19 0.0585041024 0.0585040787 0.100000 19 0.05850 0.05850
0.100000 20 -0.4006926515 -0.4006927443 0.100000 20 -0.40069 -0.40069
0.100000 21 0.0585041024 0.0585040787 0.100000 21 0.05850 0.05850
0.100000 22 -0.0311581730 -0.0311581961 0.100000 22 -0.03116 -0.03116
0.100000 23 0.2134012905 0.2134011847 0.100000 23 0.21340 0.21340
0.100000 24 -0.4006926515 -0.4006927443 0.100000 24 -0.40069 -0.40069
0.100000 25 0.2134012905 0.2134012598 0.100000 25 0.21340 0.21340
0.100000 26 -1.4615783403 -1.4615784981 0.100000 26 -1.46158 -1.46158
0.150000 0 -0.0434433838 -0.0434433818 0.150000 0 -0.04344 -0.04344
0.150000 1 0.0210643465 0.0210643411 0.150000 1 0.02106 0.02106
0.150000 2 -0.1595203545 -0.1595203578 0.150000 2 -0.15952 -0.15952
0.150000 3 -0.0434433838 -0.0434433818 0.150000 3 -0.04344 -0.04344
0.150000 4 0.0210643465 0.0210643411 0.150000 4 0.02106 0.02106
0.150000 5 -0.1595203545 -0.1595203578 0.150000 5 -0.15952 -0.15952
0.150000 6 -0.0434433838 -0.0434433818 0.150000 6 -0.04344 -0.04344
0.150000 7 0.0210643465 0.0210643411 0.150000 7 0.02106 0.02106
0.150000 8 -0.1595203545 -0.1595203578 0.150000 8 -0.15952 -0.15952
0.150000 9 -0.0434433838 -0.0434433818 0.150000 9 -0.04344 -0.04344
0.150000 10 0.0210643465 0.0210643411 0.150000 10 0.02106 0.02106
0.150000 11 -0.1595203545 -0.1595203578 0.150000 11 -0.15952 -0.15952
0.150000 12 -0.0434433838 -0.0434433818 0.150000 12 -0.04344 -0.04344
0.150000 13 0.0210643465 0.0210643411 0.150000 13 0.02106 0.02106
0.150000 14 -0.1595203545 -0.1595203578 0.150000 14 -0.15952 -0.15952
0.150000 15 0.2172169189 0.2172169238 0.150000 15 0.21722 0.21722
0.150000 16 -0.1053217323 -0.1053217202 0.150000 16 -0.10532 -0.10532
0.150000 17 0.7976017724 0.7976017892 0.150000 17 0.79760 0.79760
0.150000 18 -0.1098105015 -0.1098106080 0.150000 18 -0.10981 -0.10981
0.150000 19 0.0532436990 0.0532435455 0.150000 19 0.05324 0.05324
0.150000 20 -0.4032146808 -0.4032148149 0.150000 20 -0.40321 -0.40321
0.150000 21 0.0532436990 0.0532435455 0.150000 21 0.05324 0.05324
0.150000 22 -0.0258162147 -0.0258163470 0.150000 22 -0.02582 -0.02582
0.150000 23 0.1955062657 0.1955061966 0.150000 23 0.19551 0.19551
0.150000 24 -0.4032146808 -0.4032148149 0.150000 24 -0.40321 -0.40321
0.150000 25 0.1955062657 0.1955061215 0.150000 25 0.19551 0.19551
0.150000 26 -1.4805694952 -1.4805697122 0.150000 26 -1.48057 -1.48057
0.200000 0 -0.0438619387 -0.0438619554 0.200000 0 -0.04386 -0.04386
0.200000 1 0.0178203133 0.0178203136 0.200000 1 0.01782 0.01782
0.200000 2 -0.1598009529 -0.1598009616 0.200000 2 -0.15980 -0.15980
0.200000 3 -0.0438619387 -0.0438619554 0.200000 3 -0.04386 -0.04386
0.200000 4 0.0178203133 0.0178203136 0.200000 4 0.01782 0.01782
0.200000 5 -0.1598009529 -0.1598009616 0.200000 5 -0.15980 -0.15980
0.200000 6 -0.0438619387 -0.0438619554 0.200000 6 -0.04386 -0.04386
0.200000 7 0.0178203133 0.0178203136 0.200000 7 0.01782 0.01782
0.200000 8 -0.1598009529 -0.1598009616 0.200000 8 -0.15980 -0.15980
0.200000 9 -0.0438619387 -0.0438619554 0.200000 9 -0.04386 -0.04386
0.200000 10 0.0178203133 0.0178203136 0.200000 10 0.01782 0.01782
0.200000 11 -0.1598009529 -0.1598009616 0.200000 11 -0.15980 -0.15980
0.200000 12 -0.0438619387 -0.0438619405 0.200000 12 -0.04386 -0.04386
0.200000 13 0.0178203133 0.0178203136 0.200000 13 0.01782 0.01782
0.200000 14 -0.1598009529 -0.1598009616 0.200000 14 -0.15980 -0.15980
0.200000 15 0.2193096937 0.2193096876 0.200000 15 0.21931 0.21931
0.200000 16 -0.0891015663 -0.0891015679 0.200000 16 -0.08910 -0.08910
0.200000 17 0.7990047644 0.7990047336 0.200000 17 0.79900 0.79900
0.200000 18 -0.1124450359 -0.1124450042 0.200000 18 -0.11245 -0.11245
0.200000 19 0.0456843866 0.0456843917 0.200000 19 0.04568 0.04568
0.200000 20 -0.4096677988 -0.4096676816 0.200000 20 -0.40967 -0.40967
0.200000 21 0.0456843866 0.0456843917 0.200000 21 0.04568 0.04568
0.200000 22 -0.0185607409 -0.0185607576 0.200000 22 -0.01856 -0.01856
0.200000 23 0.1664406253 0.1664408160 0.200000 23 0.16644 0.16644
0.200000 24 -0.4096677988 -0.4096677567 0.200000 24 -0.40967 -0.40967
0.200000 25 0.1664406253 0.1664406658 0.200000 25 0.16644 0.16644
0.200000 26 -1.4925310304 -1.4925308140 0.200000 26 -1.49253 -1.49253
regtest/basic/rt16/plumed.dat
+ 2
− 2
View file @ c5d605a7
...@@ -6,8 +6,8 @@ mu1n: DIPOLE GROUP=1-10 NUMERICAL_DERIVATIVES ...@@ -6,8 +6,8 @@ mu1n: DIPOLE GROUP=1-10 NUMERICAL_DERIVATIVES
mu1corr: DIPOLE GROUP=1-6 mu1corr: DIPOLE GROUP=1-6
mu1corrn: DIPOLE GROUP=1-6 NUMERICAL_DERIVATIVES mu1corrn: DIPOLE GROUP=1-6 NUMERICAL_DERIVATIVES
DUMPDERIVATIVES FILE=mu1 ARG=mu1,mu1n DUMPDERIVATIVES FILE=mu1 ARG=mu1,mu1n FMT=%6.5f
DUMPDERIVATIVES FILE=mu1corr ARG=mu1corr,mu1corrn DUMPDERIVATIVES FILE=mu1corr ARG=mu1corr,mu1corrn FMT=%6.5f
# here I explicitly code the calculation of the dipole # here I explicitly code the calculation of the dipole
# in alternative manners, as a test # in alternative manners, as a test
......
regtest/multicolvar/rt21/derivatives.reference
+ 106
− 106
View file @ c5d605a7
This diff is collapsed.
regtest/multicolvar/rt21/plumed.dat
+ 1
− 1
View file @ c5d605a7
DISTANCES ATOMS1=1,2 ATOMS2=5,4 ALT_MIN={BETA=10} MAX={BETA=10} MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} LOWEST HIGHEST LABEL=d1 DISTANCES ATOMS1=1,2 ATOMS2=5,4 ALT_MIN={BETA=10} MAX={BETA=10} MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} LOWEST HIGHEST LABEL=d1
DISTANCES ATOMS1=1,2 ATOMS2=5,4 ALT_MIN={BETA=10} MAX={BETA=10} MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} LOWEST HIGHEST NUMERICAL_DERIVATIVES LABEL=d1n DISTANCES ATOMS1=1,2 ATOMS2=5,4 ALT_MIN={BETA=10} MAX={BETA=10} MIN={BETA=50} MEAN MORE_THAN={RATIONAL R_0=1} LOWEST HIGHEST NUMERICAL_DERIVATIVES LABEL=d1n
PRINT ARG=d1.* FILE=colvar FMT=%8.5f PRINT ARG=d1.* FILE=colvar FMT=%8.5f
DUMPDERIVATIVES ARG=d1.*,d1n.* FILE=derivatives FMT=%8.5f DUMPDERIVATIVES ARG=d1.* FILE=derivatives FMT=%8.5f
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