From c32f536e0ce9d1f4215b4616ff1fc8e28e93ffbf Mon Sep 17 00:00:00 2001 From: Omar Valsson <omar.valsson@gmail.com> Date: Wed, 3 Jan 2018 11:44:23 +0100 Subject: [PATCH] regtest for fes proj --- regtest/ves/rt-le-2d-fesproj/Makefile | 1 + regtest/ves/rt-le-2d-fesproj/config | 3 + .../fes.ves1.proj-1.iter-10.data.reference | 105 ++++ .../fes.ves1.proj-2.iter-10.data.reference | 125 +++++ regtest/ves/rt-le-2d-fesproj/plumed.dat | 35 ++ regtest/ves/rt-le-2d-fesproj/traj.gro | 525 ++++++++++++++++++ 6 files changed, 794 insertions(+) create mode 100644 regtest/ves/rt-le-2d-fesproj/Makefile create mode 100644 regtest/ves/rt-le-2d-fesproj/config create mode 100644 regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference create mode 100644 regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference create mode 100644 regtest/ves/rt-le-2d-fesproj/plumed.dat create mode 100644 regtest/ves/rt-le-2d-fesproj/traj.gro diff --git a/regtest/ves/rt-le-2d-fesproj/Makefile b/regtest/ves/rt-le-2d-fesproj/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/ves/rt-le-2d-fesproj/config b/regtest/ves/rt-le-2d-fesproj/config new file mode 100644 index 000000000..6ed5446ca --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/config @@ -0,0 +1,3 @@ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro " diff --git a/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference new file mode 100644 index 000000000..79b33461b --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-1.iter-10.data.reference @@ -0,0 +1,105 @@ +#! FIELDS phi projection +#! SET min_phi -pi +#! SET max_phi pi +#! SET nbins_phi 100 +#! SET periodic_phi true + -3.141592654 66.393226598 + -3.078760801 65.086904472 + -3.015928947 63.680652835 + -2.953097094 62.305399037 + -2.890265241 61.128931230 + -2.827433388 60.328099405 + -2.764601535 60.043574974 + -2.701769682 60.325582888 + -2.638937829 61.080556881 + -2.576105976 62.062985544 + -2.513274123 63.007546316 + -2.450442270 63.820350256 + -2.387610417 64.544661947 + -2.324778564 65.205498116 + -2.261946711 65.759476125 + -2.199114858 66.099310665 + -2.136283004 66.005646215 + -2.073451151 64.919127911 + -2.010619298 61.794839211 + -1.947787445 56.390614291 + -1.884955592 49.521374308 + -1.822123739 41.776758894 + -1.759291886 33.566119636 + -1.696460033 25.321210819 + -1.633628180 17.520570795 + -1.570796327 10.659111989 + -1.507964474 5.204837445 + -1.445132621 1.555275238 + -1.382300768 0.000000000 + -1.319468915 0.693037665 + -1.256637061 3.637309894 + -1.193805208 8.682041082 + -1.130973355 15.532954779 + -1.068141502 23.774021490 + -1.005309649 32.898461768 + -0.942477796 42.345437342 + -0.879645943 51.533858969 + -0.816814090 59.834617943 + -0.753982237 66.199861872 + -0.691150384 69.414593836 + -0.628318531 70.523960099 + -0.565486678 70.809944563 + -0.502654825 70.658530172 + -0.439822972 70.193070830 + -0.376991118 69.472614669 + -0.314159265 68.511323094 + -0.251327412 67.280637895 + -0.188495559 65.769839211 + -0.125663706 64.110669806 + -0.062831853 62.600001758 + 0.000000000 61.554969536 + 0.062831853 61.183836173 + 0.125663706 61.551466024 + 0.188495559 62.588073058 + 0.251327412 64.104603446 + 0.314159265 65.813542493 + 0.376991118 67.386844298 + 0.439822972 68.580241000 + 0.502654825 69.329217285 + 0.565486678 69.693786455 + 0.628318531 69.750795588 + 0.691150384 69.551505889 + 0.753982237 69.124554976 + 0.816814090 68.487077393 + 0.879645943 67.658708096 + 0.942477796 66.683836331 + 1.005309649 65.654812779 + 1.068141502 64.712770327 + 1.130973355 64.015985387 + 1.193805208 63.695856138 + 1.256637061 63.823563957 + 1.319468915 64.392937866 + 1.382300768 65.316028229 + 1.445132621 66.432014888 + 1.507964474 67.539914376 + 1.570796327 68.461694627 + 1.633628180 69.101929821 + 1.696460033 69.449240068 + 1.759291886 69.530994409 + 1.822123739 69.376699651 + 1.884955592 69.007270642 + 1.947787445 68.437890318 + 2.010619298 67.686731865 + 2.073451151 66.789899771 + 2.136283004 65.819591580 + 2.199114858 64.891734693 + 2.261946711 64.150104526 + 2.324778564 63.732326202 + 2.387610417 63.735031845 + 2.450442270 64.188635820 + 2.513274123 65.042328085 + 2.576105976 66.159110458 + 2.638937829 67.330918341 + 2.701769682 68.334888091 + 2.764601535 69.019754297 + 2.827433388 69.343492984 + 2.890265241 69.327988549 + 2.953097094 69.003653084 + 3.015928947 68.392007169 + 3.078760801 67.512198235 diff --git a/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference new file mode 100644 index 000000000..5d9c6210a --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/fes.ves1.proj-2.iter-10.data.reference @@ -0,0 +1,125 @@ +#! FIELDS psi projection +#! SET min_psi -pi +#! SET max_psi pi +#! SET nbins_psi 120 +#! SET periodic_psi true + -3.141592654 59.746188051 + -3.089232776 60.524940378 + -3.036872898 61.283572847 + -2.984513021 61.987358810 + -2.932153143 62.606629927 + -2.879793266 63.119069444 + -2.827433388 63.511415112 + -2.775073511 63.780201880 + -2.722713633 63.931386651 + -2.670353756 63.978965310 + -2.617993878 63.942883569 + -2.565634000 63.846607727 + -2.513274123 63.714691812 + -2.460914245 63.570604889 + -2.408554368 63.434999615 + -2.356194490 63.324528308 + -2.303834613 63.251252731 + -2.251474735 63.222642498 + -2.199114858 63.242097958 + -2.146754980 63.309853795 + -2.094395102 63.424028264 + -2.042035225 63.581521341 + -1.989675347 63.778490128 + -1.937315470 64.010269389 + -1.884955592 64.270817200 + -1.832595715 64.551952526 + -1.780235837 64.842724593 + -1.727875959 65.129190853 + -1.675516082 65.394726107 + -1.623156204 65.620819825 + -1.570796327 65.788226512 + -1.518436449 65.878374917 + -1.466076572 65.875094288 + -1.413716694 65.766824045 + -1.361356817 65.549297876 + -1.308996939 65.228152855 + -1.256637061 64.820364031 + -1.204277184 64.353484919 + -1.151917306 63.862571191 + -1.099557429 63.385698321 + -1.047197551 62.959335064 + -0.994837674 62.614450622 + -0.942477796 62.373664866 + -0.890117919 62.249431630 + -0.837758041 62.243225308 + -0.785398163 62.345831701 + -0.733038286 62.538951810 + -0.680678408 62.798242256 + -0.628318531 63.097494660 + -0.575958653 63.412950559 + -0.523598776 63.726206238 + -0.471238898 64.024407917 + -0.418879020 64.297526990 + -0.366519143 64.533605486 + -0.314159265 64.713084043 + -0.261799388 64.802638068 + -0.209439510 64.748106464 + -0.157079633 64.466415912 + -0.104719755 63.840293218 + -0.052359878 62.728489126 + 0.000000000 61.005919091 + 0.052359878 58.615979724 + 0.104719755 55.583998655 + 0.157079633 51.985122295 + 0.209439510 47.912008255 + 0.261799388 43.463352967 + 0.314159265 38.743169664 + 0.366519143 33.861079319 + 0.418879020 28.931214260 + 0.471238898 24.070030595 + 0.523598776 19.393519547 + 0.575958653 15.014125604 + 0.628318531 11.037579823 + 0.680678408 7.559817724 + 0.733038286 4.664130030 + 0.785398163 2.418675819 + 0.837758041 0.874467720 + 0.890117919 0.063916741 + 0.942477796 0.000000000 + 0.994837674 0.676088573 + 1.047197551 2.066446093 + 1.099557429 4.127381763 + 1.151917306 6.799013732 + 1.204277184 10.007571572 + 1.256637061 13.668141955 + 1.308996939 17.687739086 + 1.361356817 21.968561575 + 1.413716694 26.411282848 + 1.466076572 30.918215526 + 1.518436449 35.396192166 + 1.570796327 39.759013853 + 1.623156204 43.929323086 + 1.675516082 47.839732844 + 1.727875959 51.432973199 + 1.780235837 54.660795965 + 1.832595715 57.481771159 + 1.884955592 59.859393503 + 1.937315470 61.763567284 + 1.989675347 63.177702788 + 2.042035225 64.107974647 + 2.094395102 64.586433313 + 2.146754980 64.664824014 + 2.199114858 64.405264273 + 2.251474735 63.873984719 + 2.303834613 63.138196870 + 2.356194490 62.263879159 + 2.408554368 61.313871252 + 2.460914245 60.346602598 + 2.513274123 59.415280777 + 2.565634000 58.567002512 + 2.617993878 57.841586224 + 2.670353756 57.270384604 + 2.722713633 56.875443016 + 2.775073511 56.669184518 + 2.827433388 56.654587897 + 2.879793266 56.825724833 + 2.932153143 57.168528553 + 2.984513021 57.661719646 + 3.036872898 58.277870947 + 3.089232776 58.984635494 diff --git a/regtest/ves/rt-le-2d-fesproj/plumed.dat b/regtest/ves/rt-le-2d-fesproj/plumed.dat new file mode 100644 index 000000000..e72888b75 --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/plumed.dat @@ -0,0 +1,35 @@ +# vim:ft=plumed + +# To test if projected fes file is outputted if the full fes file is not. Based on rt-le-2d-uniform. + +phi: TORSION ATOMS=5,7,9,15 NOPBC +psi: TORSION ATOMS=7,9,15,17 NOPBC + +bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi +bf2: BF_FOURIER ORDER=4 MINIMUM=-pi MAXIMUM=pi + +VES_LINEAR_EXPANSION ... + ARG=phi,psi + BASIS_FUNCTIONS=bf1,bf2 + LABEL=ves1 + TEMP=300.0 + GRID_BINS=100,120 + PROJ_ARG1=phi + PROJ_ARG2=psi +... VES_LINEAR_EXPANSION + +# NOTE: These parameters do not reflect parameters used in real simulations! +# This is only for testing! +# + +OPT_AVERAGED_SGD ... + BIAS=ves1 + STRIDE=1000 + LABEL=o1 + STEPSIZE=1.0 + FES_PROJ_OUTPUT=10 + TARGETDIST_AVERAGES_FMT=%12.6f +... OPT_AVERAGED_SGD + +ENDPLUMED + diff --git a/regtest/ves/rt-le-2d-fesproj/traj.gro b/regtest/ves/rt-le-2d-fesproj/traj.gro new file mode 100644 index 000000000..c1c387a01 --- /dev/null +++ b/regtest/ves/rt-le-2d-fesproj/traj.gro @@ -0,0 +1,525 @@ +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 0.00000 + 22 + 1ACE HH31 1 1.474 1.585 1.200 + 1ACE CH3 2 1.483 1.508 1.277 + 1ACE HH32 3 1.476 1.561 1.372 + 1ACE HH33 4 1.578 1.455 1.278 + 1ACE C 5 1.353 1.428 1.279 + 1ACE O 6 1.263 1.449 1.357 + 2ALA N 7 1.343 1.328 1.191 + 2ALA H 8 1.415 1.321 1.120 + 2ALA CA 9 1.233 1.239 1.159 + 2ALA HA 10 1.144 1.302 1.155 + 2ALA CB 11 1.244 1.182 1.013 + 2ALA HB1 12 1.341 1.136 0.992 + 2ALA HB2 13 1.159 1.117 0.994 + 2ALA HB3 14 1.242 1.265 0.942 + 2ALA C 15 1.207 1.140 1.271 + 2ALA O 16 1.214 1.017 1.241 + 3NME N 17 1.191 1.177 1.398 + 3NME H 18 1.192 1.275 1.421 + 3NME CH3 19 1.189 1.086 1.518 + 3NME HH31 20 1.170 0.983 1.487 + 3NME HH32 21 1.283 1.087 1.574 + 3NME HH33 22 1.108 1.127 1.578 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 1.00000 + 22 + 1ACE HH31 1 1.480 1.571 1.214 + 1ACE CH3 2 1.481 1.493 1.289 + 1ACE HH32 3 1.502 1.528 1.390 + 1ACE HH33 4 1.551 1.417 1.255 + 1ACE C 5 1.344 1.432 1.275 + 1ACE O 6 1.250 1.462 1.345 + 2ALA N 7 1.342 1.327 1.193 + 2ALA H 8 1.430 1.313 1.144 + 2ALA CA 9 1.233 1.244 1.166 + 2ALA HA 10 1.144 1.307 1.173 + 2ALA CB 11 1.240 1.189 1.017 + 2ALA HB1 12 1.327 1.124 1.000 + 2ALA HB2 13 1.150 1.128 1.005 + 2ALA HB3 14 1.251 1.267 0.941 + 2ALA C 15 1.221 1.133 1.271 + 2ALA O 16 1.217 1.015 1.238 + 3NME N 17 1.204 1.174 1.395 + 3NME H 18 1.200 1.275 1.398 + 3NME CH3 19 1.188 1.089 1.516 + 3NME HH31 20 1.083 1.086 1.543 + 3NME HH32 21 1.233 0.990 1.511 + 3NME HH33 22 1.241 1.141 1.596 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 2.00000 + 22 + 1ACE HH31 1 1.532 1.520 1.209 + 1ACE CH3 2 1.478 1.493 1.300 + 1ACE HH32 3 1.465 1.586 1.356 + 1ACE HH33 4 1.548 1.426 1.350 + 1ACE C 5 1.352 1.423 1.279 + 1ACE O 6 1.252 1.461 1.340 + 2ALA N 7 1.351 1.326 1.190 + 2ALA H 8 1.442 1.293 1.160 + 2ALA CA 9 1.232 1.244 1.160 + 2ALA HA 10 1.146 1.310 1.151 + 2ALA CB 11 1.241 1.190 1.016 + 2ALA HB1 12 1.333 1.132 1.008 + 2ALA HB2 13 1.160 1.123 0.986 + 2ALA HB3 14 1.242 1.280 0.955 + 2ALA C 15 1.203 1.138 1.270 + 2ALA O 16 1.161 1.021 1.240 + 3NME N 17 1.230 1.171 1.396 + 3NME H 18 1.257 1.266 1.417 + 3NME CH3 19 1.217 1.090 1.512 + 3NME HH31 20 1.144 1.011 1.493 + 3NME HH32 21 1.307 1.029 1.526 + 3NME HH33 22 1.212 1.146 1.605 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 3.00000 + 22 + 1ACE HH31 1 1.439 1.582 1.175 + 1ACE CH3 2 1.474 1.516 1.254 + 1ACE HH32 3 1.480 1.585 1.338 + 1ACE HH33 4 1.569 1.465 1.242 + 1ACE C 5 1.364 1.419 1.280 + 1ACE O 6 1.277 1.446 1.367 + 2ALA N 7 1.358 1.323 1.194 + 2ALA H 8 1.443 1.313 1.140 + 2ALA CA 9 1.235 1.243 1.164 + 2ALA HA 10 1.150 1.310 1.170 + 2ALA CB 11 1.240 1.197 1.019 + 2ALA HB1 12 1.316 1.119 1.016 + 2ALA HB2 13 1.145 1.157 0.982 + 2ALA HB3 14 1.279 1.276 0.955 + 2ALA C 15 1.201 1.137 1.272 + 2ALA O 16 1.172 1.021 1.232 + 3NME N 17 1.218 1.166 1.402 + 3NME H 18 1.240 1.259 1.434 + 3NME CH3 19 1.186 1.086 1.518 + 3NME HH31 20 1.225 0.984 1.527 + 3NME HH32 21 1.193 1.134 1.616 + 3NME HH33 22 1.081 1.058 1.509 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 4.00000 + 22 + 1ACE HH31 1 1.549 1.508 1.196 + 1ACE CH3 2 1.500 1.486 1.290 + 1ACE HH32 3 1.487 1.571 1.357 + 1ACE HH33 4 1.563 1.415 1.343 + 1ACE C 5 1.362 1.425 1.270 + 1ACE O 6 1.265 1.465 1.340 + 2ALA N 7 1.349 1.324 1.182 + 2ALA H 8 1.432 1.287 1.138 + 2ALA CA 9 1.221 1.249 1.168 + 2ALA HA 10 1.138 1.318 1.184 + 2ALA CB 11 1.201 1.194 1.025 + 2ALA HB1 12 1.276 1.117 1.005 + 2ALA HB2 13 1.096 1.165 1.014 + 2ALA HB3 14 1.229 1.265 0.947 + 2ALA C 15 1.217 1.141 1.275 + 2ALA O 16 1.234 1.024 1.243 + 3NME N 17 1.183 1.174 1.400 + 3NME H 18 1.184 1.274 1.412 + 3NME CH3 19 1.187 1.078 1.509 + 3NME HH31 20 1.248 0.990 1.490 + 3NME HH32 21 1.220 1.120 1.604 + 3NME HH33 22 1.088 1.035 1.527 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 5.00000 + 22 + 1ACE HH31 1 1.449 1.585 1.168 + 1ACE CH3 2 1.479 1.518 1.248 + 1ACE HH32 3 1.523 1.577 1.328 + 1ACE HH33 4 1.565 1.461 1.213 + 1ACE C 5 1.364 1.422 1.284 + 1ACE O 6 1.305 1.438 1.389 + 2ALA N 7 1.347 1.326 1.187 + 2ALA H 8 1.423 1.328 1.122 + 2ALA CA 9 1.226 1.241 1.162 + 2ALA HA 10 1.139 1.308 1.162 + 2ALA CB 11 1.236 1.193 1.023 + 2ALA HB1 12 1.314 1.117 1.012 + 2ALA HB2 13 1.137 1.167 0.986 + 2ALA HB3 14 1.273 1.278 0.966 + 2ALA C 15 1.195 1.133 1.268 + 2ALA O 16 1.173 1.016 1.239 + 3NME N 17 1.204 1.175 1.393 + 3NME H 18 1.211 1.275 1.403 + 3NME CH3 19 1.188 1.090 1.513 + 3NME HH31 20 1.089 1.044 1.509 + 3NME HH32 21 1.267 1.014 1.509 + 3NME HH33 22 1.189 1.145 1.607 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 6.00000 + 22 + 1ACE HH31 1 1.517 1.511 1.181 + 1ACE CH3 2 1.490 1.488 1.284 + 1ACE HH32 3 1.482 1.582 1.339 + 1ACE HH33 4 1.569 1.421 1.316 + 1ACE C 5 1.359 1.414 1.282 + 1ACE O 6 1.272 1.447 1.358 + 2ALA N 7 1.351 1.320 1.186 + 2ALA H 8 1.434 1.297 1.133 + 2ALA CA 9 1.220 1.251 1.159 + 2ALA HA 10 1.139 1.323 1.167 + 2ALA CB 11 1.220 1.194 1.018 + 2ALA HB1 12 1.298 1.120 1.003 + 2ALA HB2 13 1.120 1.158 0.994 + 2ALA HB3 14 1.224 1.286 0.960 + 2ALA C 15 1.201 1.139 1.270 + 2ALA O 16 1.190 1.022 1.239 + 3NME N 17 1.203 1.178 1.393 + 3NME H 18 1.207 1.277 1.409 + 3NME CH3 19 1.211 1.102 1.515 + 3NME HH31 20 1.111 1.064 1.534 + 3NME HH32 21 1.275 1.017 1.492 + 3NME HH33 22 1.264 1.151 1.597 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 7.00000 + 22 + 1ACE HH31 1 1.483 1.590 1.185 + 1ACE CH3 2 1.505 1.501 1.245 + 1ACE HH32 3 1.538 1.533 1.344 + 1ACE HH33 4 1.580 1.430 1.209 + 1ACE C 5 1.379 1.418 1.267 + 1ACE O 6 1.298 1.443 1.349 + 2ALA N 7 1.360 1.320 1.187 + 2ALA H 8 1.426 1.297 1.114 + 2ALA CA 9 1.224 1.253 1.180 + 2ALA HA 10 1.147 1.326 1.205 + 2ALA CB 11 1.174 1.215 1.037 + 2ALA HB1 12 1.245 1.152 0.983 + 2ALA HB2 13 1.084 1.154 1.032 + 2ALA HB3 14 1.153 1.311 0.992 + 2ALA C 15 1.212 1.141 1.280 + 2ALA O 16 1.219 1.022 1.244 + 3NME N 17 1.191 1.176 1.408 + 3NME H 18 1.207 1.275 1.423 + 3NME CH3 19 1.162 1.068 1.509 + 3NME HH31 20 1.229 0.982 1.503 + 3NME HH32 21 1.162 1.109 1.610 + 3NME HH33 22 1.056 1.044 1.499 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 8.00000 + 22 + 1ACE HH31 1 1.576 1.425 1.169 + 1ACE CH3 2 1.523 1.455 1.260 + 1ACE HH32 3 1.547 1.556 1.294 + 1ACE HH33 4 1.566 1.393 1.338 + 1ACE C 5 1.385 1.422 1.255 + 1ACE O 6 1.308 1.499 1.305 + 2ALA N 7 1.346 1.311 1.189 + 2ALA H 8 1.419 1.248 1.159 + 2ALA CA 9 1.210 1.260 1.193 + 2ALA HA 10 1.139 1.326 1.242 + 2ALA CB 11 1.152 1.252 1.051 + 2ALA HB1 12 1.230 1.210 0.987 + 2ALA HB2 13 1.066 1.185 1.052 + 2ALA HB3 14 1.127 1.354 1.024 + 2ALA C 15 1.206 1.136 1.282 + 2ALA O 16 1.195 1.023 1.229 + 3NME N 17 1.210 1.152 1.420 + 3NME H 18 1.221 1.243 1.463 + 3NME CH3 19 1.185 1.048 1.518 + 3NME HH31 20 1.195 0.948 1.475 + 3NME HH32 21 1.261 1.070 1.593 + 3NME HH33 22 1.088 1.064 1.565 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 9.00000 + 22 + 1ACE HH31 1 1.515 1.474 1.040 + 1ACE CH3 2 1.535 1.461 1.147 + 1ACE HH32 3 1.561 1.560 1.184 + 1ACE HH33 4 1.612 1.386 1.165 + 1ACE C 5 1.406 1.430 1.217 + 1ACE O 6 1.361 1.502 1.307 + 2ALA N 7 1.345 1.316 1.190 + 2ALA H 8 1.384 1.254 1.121 + 2ALA CA 9 1.217 1.277 1.242 + 2ALA HA 10 1.187 1.348 1.319 + 2ALA CB 11 1.111 1.278 1.134 + 2ALA HB1 12 1.129 1.198 1.062 + 2ALA HB2 13 1.018 1.269 1.189 + 2ALA HB3 14 1.121 1.372 1.079 + 2ALA C 15 1.217 1.133 1.309 + 2ALA O 16 1.293 1.044 1.265 + 3NME N 17 1.132 1.116 1.408 + 3NME H 18 1.076 1.195 1.437 + 3NME CH3 19 1.112 1.003 1.490 + 3NME HH31 20 1.156 0.910 1.456 + 3NME HH32 21 1.153 1.026 1.588 + 3NME HH33 22 1.005 0.985 1.500 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 10.00000 + 22 + 1ACE HH31 1 1.536 1.485 1.135 + 1ACE CH3 2 1.521 1.460 1.240 + 1ACE HH32 3 1.528 1.557 1.289 + 1ACE HH33 4 1.602 1.397 1.276 + 1ACE C 5 1.385 1.401 1.261 + 1ACE O 6 1.341 1.416 1.373 + 2ALA N 7 1.322 1.332 1.167 + 2ALA H 8 1.364 1.316 1.076 + 2ALA CA 9 1.190 1.273 1.177 + 2ALA HA 10 1.125 1.352 1.216 + 2ALA CB 11 1.134 1.230 1.038 + 2ALA HB1 12 1.167 1.128 1.016 + 2ALA HB2 13 1.026 1.238 1.046 + 2ALA HB3 14 1.174 1.287 0.953 + 2ALA C 15 1.183 1.157 1.283 + 2ALA O 16 1.111 1.061 1.259 + 3NME N 17 1.264 1.157 1.396 + 3NME H 18 1.320 1.241 1.405 + 3NME CH3 19 1.264 1.070 1.510 + 3NME HH31 20 1.163 1.057 1.548 + 3NME HH32 21 1.311 0.974 1.487 + 3NME HH33 22 1.326 1.109 1.592 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 11.00000 + 22 + 1ACE HH31 1 1.607 1.359 1.178 + 1ACE CH3 2 1.535 1.442 1.176 + 1ACE HH32 3 1.521 1.470 1.072 + 1ACE HH33 4 1.569 1.533 1.224 + 1ACE C 5 1.402 1.412 1.242 + 1ACE O 6 1.368 1.454 1.350 + 2ALA N 7 1.319 1.332 1.177 + 2ALA H 8 1.363 1.279 1.103 + 2ALA CA 9 1.194 1.289 1.231 + 2ALA HA 10 1.153 1.355 1.308 + 2ALA CB 11 1.092 1.300 1.113 + 2ALA HB1 12 1.137 1.243 1.032 + 2ALA HB2 13 1.001 1.243 1.131 + 2ALA HB3 14 1.070 1.405 1.095 + 2ALA C 15 1.198 1.143 1.290 + 2ALA O 16 1.237 1.057 1.213 + 3NME N 17 1.171 1.126 1.422 + 3NME H 18 1.164 1.213 1.472 + 3NME CH3 19 1.200 1.009 1.496 + 3NME HH31 20 1.118 0.938 1.493 + 3NME HH32 21 1.284 0.953 1.454 + 3NME HH33 22 1.230 1.031 1.598 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 12.00000 + 22 + 1ACE HH31 1 1.491 1.569 1.138 + 1ACE CH3 2 1.511 1.462 1.134 + 1ACE HH32 3 1.614 1.449 1.166 + 1ACE HH33 4 1.495 1.444 1.028 + 1ACE C 5 1.416 1.394 1.229 + 1ACE O 6 1.445 1.392 1.345 + 2ALA N 7 1.299 1.357 1.181 + 2ALA H 8 1.278 1.358 1.082 + 2ALA CA 9 1.196 1.301 1.267 + 2ALA HA 10 1.185 1.364 1.355 + 2ALA CB 11 1.063 1.319 1.182 + 2ALA HB1 12 1.057 1.248 1.100 + 2ALA HB2 13 0.976 1.288 1.240 + 2ALA HB3 14 1.037 1.423 1.161 + 2ALA C 15 1.226 1.161 1.304 + 2ALA O 16 1.317 1.094 1.258 + 3NME N 17 1.135 1.110 1.387 + 3NME H 18 1.064 1.174 1.419 + 3NME CH3 19 1.121 0.972 1.429 + 3NME HH31 20 1.163 0.900 1.358 + 3NME HH32 21 1.177 0.954 1.520 + 3NME HH33 22 1.016 0.942 1.428 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 13.00000 + 22 + 1ACE HH31 1 1.528 1.537 1.077 + 1ACE CH3 2 1.543 1.448 1.137 + 1ACE HH32 3 1.634 1.463 1.195 + 1ACE HH33 4 1.560 1.362 1.072 + 1ACE C 5 1.421 1.428 1.229 + 1ACE O 6 1.396 1.520 1.301 + 2ALA N 7 1.355 1.314 1.219 + 2ALA H 8 1.385 1.241 1.156 + 2ALA CA 9 1.249 1.276 1.311 + 2ALA HA 10 1.297 1.288 1.409 + 2ALA CB 11 1.122 1.359 1.284 + 2ALA HB1 12 1.072 1.325 1.193 + 2ALA HB2 13 1.053 1.352 1.367 + 2ALA HB3 14 1.153 1.463 1.275 + 2ALA C 15 1.204 1.131 1.290 + 2ALA O 16 1.225 1.070 1.185 + 3NME N 17 1.131 1.077 1.382 + 3NME H 18 1.104 1.132 1.463 + 3NME CH3 19 1.083 0.939 1.380 + 3NME HH31 20 1.012 0.925 1.298 + 3NME HH32 21 1.168 0.871 1.372 + 3NME HH33 22 1.036 0.915 1.475 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 14.00000 + 22 + 1ACE HH31 1 1.543 1.468 1.123 + 1ACE CH3 2 1.548 1.443 1.229 + 1ACE HH32 3 1.566 1.540 1.276 + 1ACE HH33 4 1.634 1.382 1.257 + 1ACE C 5 1.420 1.385 1.285 + 1ACE O 6 1.412 1.375 1.404 + 2ALA N 7 1.324 1.361 1.200 + 2ALA H 8 1.345 1.354 1.101 + 2ALA CA 9 1.189 1.323 1.244 + 2ALA HA 10 1.163 1.394 1.323 + 2ALA CB 11 1.094 1.344 1.125 + 2ALA HB1 12 1.098 1.270 1.045 + 2ALA HB2 13 0.995 1.352 1.170 + 2ALA HB3 14 1.120 1.440 1.079 + 2ALA C 15 1.166 1.169 1.284 + 2ALA O 16 1.055 1.145 1.330 + 3NME N 17 1.263 1.077 1.279 + 3NME H 18 1.356 1.102 1.247 + 3NME CH3 19 1.246 0.942 1.335 + 3NME HH31 20 1.142 0.911 1.345 + 3NME HH32 21 1.293 0.868 1.270 + 3NME HH33 22 1.292 0.934 1.434 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 15.00000 + 22 + 1ACE HH31 1 1.508 1.417 1.043 + 1ACE CH3 2 1.539 1.448 1.143 + 1ACE HH32 3 1.565 1.553 1.146 + 1ACE HH33 4 1.630 1.395 1.169 + 1ACE C 5 1.438 1.410 1.253 + 1ACE O 6 1.429 1.471 1.356 + 2ALA N 7 1.348 1.327 1.217 + 2ALA H 8 1.362 1.285 1.126 + 2ALA CA 9 1.233 1.289 1.298 + 2ALA HA 10 1.269 1.295 1.401 + 2ALA CB 11 1.107 1.379 1.286 + 2ALA HB1 12 1.057 1.360 1.191 + 2ALA HB2 13 1.034 1.369 1.366 + 2ALA HB3 14 1.141 1.482 1.282 + 2ALA C 15 1.192 1.141 1.266 + 2ALA O 16 1.220 1.089 1.156 + 3NME N 17 1.131 1.075 1.364 + 3NME H 18 1.117 1.126 1.450 + 3NME CH3 19 1.090 0.931 1.376 + 3NME HH31 20 1.156 0.880 1.446 + 3NME HH32 21 0.996 0.929 1.431 + 3NME HH33 22 1.090 0.874 1.283 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 16.00000 + 22 + 1ACE HH31 1 1.587 1.386 1.166 + 1ACE CH3 2 1.554 1.425 1.262 + 1ACE HH32 3 1.559 1.534 1.266 + 1ACE HH33 4 1.627 1.390 1.335 + 1ACE C 5 1.417 1.372 1.300 + 1ACE O 6 1.390 1.364 1.421 + 2ALA N 7 1.334 1.344 1.205 + 2ALA H 8 1.365 1.367 1.111 + 2ALA CA 9 1.190 1.324 1.235 + 2ALA HA 10 1.160 1.386 1.319 + 2ALA CB 11 1.105 1.363 1.112 + 2ALA HB1 12 1.129 1.297 1.029 + 2ALA HB2 13 0.999 1.351 1.131 + 2ALA HB3 14 1.125 1.467 1.088 + 2ALA C 15 1.162 1.180 1.282 + 2ALA O 16 1.054 1.128 1.258 + 3NME N 17 1.261 1.106 1.318 + 3NME H 18 1.349 1.152 1.336 + 3NME CH3 19 1.250 0.960 1.324 + 3NME HH31 20 1.264 0.908 1.229 + 3NME HH32 21 1.322 0.926 1.399 + 3NME HH33 22 1.153 0.923 1.357 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 17.00000 + 22 + 1ACE HH31 1 1.614 1.382 1.173 + 1ACE CH3 2 1.559 1.432 1.253 + 1ACE HH32 3 1.547 1.532 1.213 + 1ACE HH33 4 1.625 1.444 1.339 + 1ACE C 5 1.426 1.380 1.288 + 1ACE O 6 1.411 1.348 1.406 + 2ALA N 7 1.325 1.370 1.200 + 2ALA H 8 1.341 1.388 1.102 + 2ALA CA 9 1.189 1.318 1.239 + 2ALA HA 10 1.170 1.358 1.338 + 2ALA CB 11 1.084 1.388 1.158 + 2ALA HB1 12 1.113 1.369 1.055 + 2ALA HB2 13 0.994 1.336 1.189 + 2ALA HB3 14 1.075 1.493 1.186 + 2ALA C 15 1.170 1.163 1.252 + 2ALA O 16 1.097 1.103 1.171 + 3NME N 17 1.235 1.099 1.349 + 3NME H 18 1.305 1.153 1.399 + 3NME CH3 19 1.220 0.964 1.393 + 3NME HH31 20 1.315 0.912 1.406 + 3NME HH32 21 1.168 0.953 1.489 + 3NME HH33 22 1.178 0.897 1.318 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 18.00000 + 22 + 1ACE HH31 1 1.555 1.419 1.126 + 1ACE CH3 2 1.554 1.431 1.235 + 1ACE HH32 3 1.554 1.535 1.267 + 1ACE HH33 4 1.638 1.381 1.283 + 1ACE C 5 1.423 1.378 1.292 + 1ACE O 6 1.416 1.347 1.409 + 2ALA N 7 1.322 1.351 1.211 + 2ALA H 8 1.350 1.370 1.115 + 2ALA CA 9 1.185 1.318 1.251 + 2ALA HA 10 1.171 1.358 1.352 + 2ALA CB 11 1.091 1.400 1.149 + 2ALA HB1 12 1.059 1.346 1.060 + 2ALA HB2 13 1.008 1.443 1.205 + 2ALA HB3 14 1.154 1.480 1.109 + 2ALA C 15 1.163 1.166 1.255 + 2ALA O 16 1.060 1.108 1.214 + 3NME N 17 1.255 1.102 1.328 + 3NME H 18 1.335 1.159 1.354 + 3NME CH3 19 1.246 0.964 1.369 + 3NME HH31 20 1.154 0.913 1.344 + 3NME HH32 21 1.323 0.899 1.327 + 3NME HH33 22 1.251 0.953 1.477 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 19.00000 + 22 + 1ACE HH31 1 1.559 1.326 1.133 + 1ACE CH3 2 1.552 1.413 1.200 + 1ACE HH32 3 1.538 1.504 1.142 + 1ACE HH33 4 1.631 1.428 1.273 + 1ACE C 5 1.426 1.375 1.280 + 1ACE O 6 1.428 1.345 1.398 + 2ALA N 7 1.319 1.363 1.209 + 2ALA H 8 1.322 1.382 1.110 + 2ALA CA 9 1.191 1.329 1.265 + 2ALA HA 10 1.186 1.364 1.368 + 2ALA CB 11 1.075 1.391 1.178 + 2ALA HB1 12 1.098 1.383 1.072 + 2ALA HB2 13 0.980 1.348 1.211 + 2ALA HB3 14 1.066 1.499 1.192 + 2ALA C 15 1.169 1.174 1.275 + 2ALA O 16 1.086 1.118 1.203 + 3NME N 17 1.233 1.105 1.363 + 3NME H 18 1.312 1.150 1.405 + 3NME CH3 19 1.242 0.956 1.350 + 3NME HH31 20 1.219 0.899 1.440 + 3NME HH32 21 1.165 0.918 1.284 + 3NME HH33 22 1.333 0.921 1.301 + 10.00000 10.00000 10.00000 +Generated by trjconv : Gromacs Runs One Microsecond At Cannonball Speeds t= 20.00000 + 22 + 1ACE HH31 1 1.622 1.459 1.287 + 1ACE CH3 2 1.546 1.434 1.214 + 1ACE HH32 3 1.578 1.365 1.135 + 1ACE HH33 4 1.509 1.531 1.180 + 1ACE C 5 1.430 1.358 1.283 + 1ACE O 6 1.444 1.310 1.394 + 2ALA N 7 1.315 1.370 1.215 + 2ALA H 8 1.323 1.427 1.132 + 2ALA CA 9 1.178 1.334 1.258 + 2ALA HA 10 1.163 1.376 1.357 + 2ALA CB 11 1.079 1.393 1.158 + 2ALA HB1 12 1.096 1.348 1.060 + 2ALA HB2 13 0.979 1.367 1.192 + 2ALA HB3 14 1.087 1.501 1.165 + 2ALA C 15 1.163 1.177 1.270 + 2ALA O 16 1.073 1.114 1.216 + 3NME N 17 1.249 1.110 1.347 + 3NME H 18 1.324 1.165 1.388 + 3NME CH3 19 1.242 0.964 1.360 + 3NME HH31 20 1.325 0.920 1.416 + 3NME HH32 21 1.151 0.938 1.414 + 3NME HH33 22 1.221 0.913 1.266 + 10.00000 10.00000 10.00000 -- GitLab