From 47857e3f85369b688df7e8253e94b2a697fd9c78 Mon Sep 17 00:00:00 2001 From: Omar Valsson <omar.valsson@gmail.com> Date: Sun, 24 Dec 2017 11:21:55 +0100 Subject: [PATCH] Regtest for Legendre scaled --- .../Makefile | 1 + .../bias.ves1.iter-10.data.reference | 106 ++++ .../coeffs.data.reference | 231 ++++++++ .../colvar.data.reference | 24 + .../config | 3 + .../fes.ves1.iter-10.data.reference | 106 ++++ .../forces.reference | 504 +++++++++++++++++ .../gradient.data.reference | 210 +++++++ .../hessian.data.reference | 220 ++++++++ .../plumed.dat | 51 ++ .../targetdist-averages.data.reference | 231 ++++++++ .../targetdist.ves1.iter-10.data.reference | 106 ++++ ...targetdist.ves1.log.iter-10.data.reference | 106 ++++ .../traj.gro | 525 ++++++++++++++++++ 14 files changed, 2424 insertions(+) create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/config create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference create mode 100644 regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile new file mode 100644 index 000000000..3703b27ce --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference new file mode 100644 index 000000000..1955be2ba --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference @@ -0,0 +1,106 @@ +#! FIELDS phi2 ves1.bias der_phi2 +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false + -3.141592654 -9.695634873 -143.876631181 + -3.078760801 -2.763908175 -80.248724746 + -3.015928947 0.781068521 -35.376009797 + -2.953097094 1.992955022 -5.390156079 + -2.890265241 1.701049733 12.993512501 + -2.827433388 0.544878708 22.541402115 + -2.764601535 -0.995153331 25.561668570 + -2.701769682 -2.570722667 23.959179684 + -2.638937829 -3.941848548 19.285716871 + -2.576105976 -4.956167357 12.785701486 + -2.513274123 -5.530946477 5.437720791 + -2.450442270 -5.637582297 -2.007882101 + -2.387610417 -5.288343092 -8.995100239 + -2.324778564 -4.525133146 -15.131792864 + -2.261946711 -3.410069494 -20.162419446 + -2.199114858 -2.017677089 -23.943753459 + -2.136283004 -0.428521939 -26.423361168 + -2.073451151 1.275884994 -27.620640092 + -2.010619298 3.017067766 -27.610220941 + -1.947787445 4.722591864 -26.507545869 + -1.884955592 6.328228147 -24.456444621 + -1.822123739 7.779394476 -21.618538827 + -1.759291886 9.031984785 -18.164313061 + -1.696460033 10.052685454 -14.265699571 + -1.633628180 10.818869512 -10.090031579 + -1.570796327 11.318150292 -5.795227962 + -1.507964474 11.547667806 -1.526079751 + -1.445132621 11.513173188 2.588483609 + -1.382300768 11.227969137 6.437263014 + -1.319468915 10.711757273 9.927901118 + -1.256637061 9.989436798 12.987337197 + -1.193805208 9.089892733 15.561699435 + -1.130973355 8.044806273 17.615722152 + -1.068141502 6.887514563 19.131769077 + -1.005309649 5.651942225 20.108537643 + -0.942477796 4.371622504 20.559513284 + -0.879645943 3.078821719 20.511236954 + -0.816814090 1.803776908 20.001443443 + -0.753982237 0.574053131 19.077122717 + -0.691150384 -0.585976244 17.792551227 + -0.628318531 -1.655525730 16.207335135 + -0.565486678 -2.617672311 14.384502554 + -0.502654825 -3.459512576 12.388677225 + -0.439822972 -4.172208393 10.284361608 + -0.376991118 -4.750928784 8.134353061 + -0.314159265 -5.194696982 5.998312718 + -0.251327412 -5.506152790 3.931502730 + -0.188495559 -5.691241215 1.983703866 + -0.125663706 -5.758838977 0.198321904 + -0.062831853 -5.720330956 -1.388312076 + 0.000000000 -5.589148819 -2.747445534 + 0.062831853 -5.380284127 -3.858213473 + 0.125663706 -5.109788056 -4.707756362 + 0.188495559 -4.794269548 -5.291153362 + 0.251327412 -4.450403240 -5.611179607 + 0.314159265 -4.094457888 -5.677898533 + 0.376991118 -3.741855252 -5.508102226 + 0.439822972 -3.406768537 -5.124614638 + 0.502654825 -3.101768494 -4.555474129 + 0.565486678 -2.837524211 -3.833013275 + 0.628318531 -2.622564442 -2.992855131 + 0.691150384 -2.463104113 -2.072846225 + 0.753982237 -2.362939288 -1.111947464 + 0.816814090 -2.323412587 -0.149104798 + 0.879645943 -2.343449607 0.777877945 + 0.942477796 -2.419665501 1.633441363 + 1.005309649 -2.546539442 2.385325060 + 1.068141502 -2.716653248 3.005551703 + 1.130973355 -2.920989033 3.471318005 + 1.193805208 -3.149279332 3.765770485 + 1.256637061 -3.390401787 3.878644490 + 1.319468915 -3.632809138 3.806745775 + 1.382300768 -3.864984014 3.554254889 + 1.445132621 -4.075906786 3.132835848 + 1.507964474 -4.255523656 2.561531910 + 1.570796327 -4.395201081 1.866432816 + 1.633628180 -4.488151758 1.080099654 + 1.696460033 -4.529816527 0.240735362 + 1.759291886 -4.518185907 -0.608908907 + 1.822123739 -4.454044415 -1.422899114 + 1.884955592 -4.341120423 -2.153760328 + 1.947787445 -4.186124089 -2.754397749 + 2.010619298 -3.998655824 -3.180296191 + 2.073451151 -3.790967903 -3.391994418 + 2.136283004 -3.577562139 -3.357827482 + 2.199114858 -3.374607100 -3.056926751 + 2.261946711 -3.199159077 -2.482463709 + 2.324778564 -3.068172049 -1.645119770 + 2.387610417 -2.997283073 -0.576760378 + 2.450442270 -2.999361090 0.665712569 + 2.513274123 -3.082808846 1.996360278 + 2.576105976 -3.249609714 3.296093502 + 2.638937829 -3.493113518 4.408485505 + 2.701769682 -3.795558134 5.135556153 + 2.764601535 -4.125326571 5.233576852 + 2.827433388 -4.433942553 4.408951390 + 2.890265241 -4.652811240 2.314233232 + 2.953097094 -4.689715719 -1.455654451 + 3.015928947 -4.425084229 -7.366923892 + 3.078760801 -3.708047826 -15.950074743 + 3.141592654 -2.352313282 0.000000000 diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference new file mode 100644 index 000000000..c1afe5500 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference @@ -0,0 +1,231 @@ +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 0.000000 +#! SET iteration 0 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.000000 0.000000 0 + 1 0.000000 0.000000 1 + 2 0.000000 0.000000 2 + 3 0.000000 0.000000 3 + 4 0.000000 0.000000 4 + 5 0.000000 0.000000 5 + 6 0.000000 0.000000 6 + 7 0.000000 0.000000 7 + 8 0.000000 0.000000 8 + 9 0.000000 0.000000 9 + 10 0.000000 0.000000 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -0.292893 -0.292893 0 + 1 -0.525787 -0.525787 1 + 2 -0.351125 -0.351125 2 + 3 0.828283 0.828283 3 + 4 -0.353448 -0.353448 4 + 5 -0.521257 -0.521257 5 + 6 0.789277 0.789277 6 + 7 -0.158744 -0.158744 7 + 8 -0.644829 -0.644829 8 + 9 0.698503 0.698503 9 + 10 0.028687 0.028687 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -0.439340 -0.585786 0 + 1 -0.792749 -1.059711 1 + 2 -0.507615 -0.664104 2 + 3 1.236590 1.644897 3 + 4 -0.557166 -0.760884 4 + 5 -0.749325 -0.977392 5 + 6 1.192885 1.596493 6 + 7 -0.290349 -0.421953 7 + 8 -0.931763 -1.218696 8 + 9 1.081302 1.464101 9 + 10 -0.030418 -0.089523 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -0.585786 -0.878680 0 + 1 -1.045127 -1.549883 1 + 2 -0.682616 -1.032619 2 + 3 1.638614 2.442662 3 + 4 -0.720309 -1.046594 4 + 5 -1.011653 -1.536311 5 + 6 1.574762 2.338518 6 + 7 -0.353298 -0.479196 7 + 8 -1.257144 -1.907907 8 + 9 1.415205 2.083011 9 + 10 0.003520 0.071397 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -0.732233 -1.171573 0 + 1 -1.330163 -2.185271 1 + 2 -0.789298 -1.109344 2 + 3 2.020267 3.165225 3 + 4 -0.976224 -1.743972 4 + 5 -1.129459 -1.482876 5 + 6 1.923087 2.968061 6 + 7 -0.564571 -1.198390 7 + 8 -1.372417 -1.718236 8 + 9 1.708161 2.587027 9 + 10 -0.155676 -0.633266 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -0.878680 -1.464466 0 + 1 -1.623753 -2.798115 1 + 2 -0.850037 -1.092991 2 + 3 2.343773 3.637798 3 + 4 -1.211604 -2.153121 4 + 5 -1.158470 -1.274513 5 + 6 2.118632 2.900813 6 + 7 -0.686806 -1.175746 7 + 8 -1.415002 -1.585341 8 + 9 1.790615 2.120433 9 + 10 -0.147224 -0.113416 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -1.025126 -1.757359 0 + 1 -1.912216 -3.354531 1 + 2 -0.921691 -1.279964 2 + 3 2.681598 4.370721 3 + 4 -1.452223 -2.655322 4 + 5 -1.209515 -1.464741 5 + 6 2.360332 3.568829 6 + 7 -0.839656 -1.603909 7 + 8 -1.470222 -1.746323 8 + 9 1.939075 2.681377 9 + 10 -0.204133 -0.488679 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -1.171573 -2.050253 0 + 1 -2.226247 -4.110430 1 + 2 -0.880460 -0.633070 2 + 3 2.758439 3.219490 3 + 4 -1.516978 -1.905508 4 + 5 -1.339382 -2.118581 5 + 6 2.621583 4.189094 6 + 7 -0.974304 -1.782191 7 + 8 -1.570203 -2.170090 8 + 9 2.150213 3.417041 9 + 10 -0.330495 -1.088667 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -1.318019 -2.343146 0 + 1 -2.549147 -4.809448 1 + 2 -0.815800 -0.363179 2 + 3 2.831141 3.340053 3 + 4 -1.610072 -2.261723 4 + 5 -1.390981 -1.752179 5 + 6 2.724934 3.448388 6 + 7 -1.022203 -1.357498 7 + 8 -1.699348 -2.603362 8 + 9 2.328856 3.579357 9 + 10 -0.388774 -0.796729 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -1.464466 -2.636039 0 + 1 -2.859151 -5.339186 1 + 2 -0.788219 -0.567571 2 + 3 2.969667 4.077876 3 + 4 -1.738899 -2.769515 4 + 5 -1.455395 -1.970704 5 + 6 2.884917 4.164779 6 + 7 -1.110928 -1.820728 7 + 8 -1.821456 -2.798324 8 + 9 2.542869 4.254970 9 + 10 -0.478808 -1.199076 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.coeffs ves1.aux_coeffs index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 -1.610913 -2.928932 0 + 1 -3.152772 -5.795358 1 + 2 -0.797944 -0.885472 2 + 3 3.154623 4.819228 3 + 4 -1.872403 -3.073938 4 + 5 -1.551125 -2.412696 5 + 6 3.081656 4.852311 6 + 7 -1.193964 -1.941280 7 + 8 -1.969951 -3.306403 8 + 9 2.770339 4.817566 9 + 10 -0.544576 -1.136489 10 +#!------------------- + + diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference new file mode 100644 index 000000000..e79797686 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference @@ -0,0 +1,24 @@ +#! FIELDS time phi ves1.bias +#! SET min_phi -pi +#! SET max_phi pi + 0.000000 -1.238 0.000 + 1.000000 -1.484 0.000 + 2.000000 -1.324 0.000 + 3.000000 -1.334 2.898 + 4.000000 -1.461 2.870 + 5.000000 -1.220 4.000 + 6.000000 -1.388 4.395 + 7.000000 -1.548 5.429 + 8.000000 -1.843 2.658 + 9.000000 -2.242 -2.722 + 10.000000 -1.148 5.658 + 11.000000 -1.758 5.700 + 12.000000 -1.319 7.508 + 13.000000 -2.991 -0.479 + 14.000000 -1.411 8.705 + 15.000000 -2.599 -4.372 + 16.000000 -1.461 9.510 + 17.000000 -1.379 9.787 + 18.000000 -1.677 8.873 + 19.000000 -1.524 10.702 + 20.000000 -1.200 8.587 diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config new file mode 100644 index 000000000..d9b022c5f --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/config @@ -0,0 +1,3 @@ +plumed_modules=ves +type=driver +arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --dump-forces forces --dump-forces-fmt=%10.6f " diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference new file mode 100644 index 000000000..f56a8cdde --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/fes.ves1.iter-10.data.reference @@ -0,0 +1,106 @@ +#! FIELDS phi2 ves1.fes +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false + -3.141592654 23.409210496 + -3.078760801 15.789884780 + -3.015928947 11.894539193 + -2.953097094 10.564427375 + -2.890265241 10.887518693 + -2.827433388 12.160472158 + -2.764601535 13.854938123 + -2.701769682 15.587828182 + -2.638937829 17.095214511 + -2.576105976 18.209539974 + -2.513274123 18.839839628 + -2.450442270 18.954692879 + -2.387610417 18.567643399 + -2.324778564 17.724841098 + -2.261946711 16.494676945 + -2.199114858 14.959197213 + -2.136283004 13.207098890 + -2.073451151 11.328122467 + -2.010619298 9.408672192 + -1.947787445 7.528507067 + -1.884955592 5.758358525 + -1.822123739 4.158342689 + -1.759291886 2.777046569 + -1.696460033 1.651178401 + -1.633628180 0.805682609 + -1.570796327 0.254229625 + -1.507964474 0.000000000 + -1.445132621 0.036690926 + -1.382300768 0.349681465 + -1.319468915 0.917300457 + -1.256637061 1.712148260 + -1.193805208 2.702430238 + -1.130973355 3.853266122 + -1.068141502 5.127945242 + -1.005309649 6.489102994 + -0.942477796 7.899798871 + -0.879645943 9.324480974 + -0.816814090 10.729826075 + -0.753982237 12.085448101 + -0.691150384 13.364471342 + -0.628318531 14.543967741 + -0.565486678 15.605260382 + -0.502654825 16.534097668 + -0.439822972 17.320704791 + -0.376991118 17.959720869 + -0.314159265 18.450031630 + -0.251327412 18.794508744 + -0.188495559 18.999667863 + -0.125663706 19.075258129 + -0.062831853 19.033796395 + 0.000000000 18.890059645 + 0.062831853 18.660549128 + 0.125663706 18.362939569 + 0.188495559 18.015526472 + 0.251327412 17.636683995 + 0.314159265 17.244345220 + 0.376991118 16.855515802 + 0.439822972 16.485831008 + 0.502654825 16.149165120 + 0.565486678 15.857300933 + 0.628318531 15.619665848 + 0.691150384 15.443139652 + 0.753982237 15.331937684 + 0.816814090 15.287571574 + 0.879645943 15.308888210 + 0.942477796 15.392186046 + 1.005309649 15.531406268 + 1.068141502 15.718394770 + 1.130973355 15.943229300 + 1.193805208 16.194604610 + 1.256637061 16.460266902 + 1.319468915 16.727487434 + 1.382300768 16.983563691 + 1.445132621 17.216335251 + 1.507964474 17.414700181 + 1.570796327 17.569116693 + 1.633628180 17.672073729 + 1.696460033 17.718513257 + 1.759291886 17.706186274 + 1.822123739 17.635923920 + 1.884955592 17.511804628 + 1.947787445 17.341197981 + 2.010619298 17.134665867 + 2.073451151 16.905701617 + 2.136283004 16.670288178 + 2.199114858 16.446256933 + 2.261946711 16.252429558 + 2.324778564 16.107526433 + 2.387610417 16.028826388 + 2.450442270 16.030564225 + 2.513274123 16.122054351 + 2.576105976 16.305531079 + 2.638937829 16.573698662 + 2.701769682 16.906987054 + 2.764601535 17.270512529 + 2.827433388 17.610745939 + 2.890265241 17.851895281 + 2.953097094 17.892013617 + 3.015928947 17.598848084 + 3.078760801 16.805450904 + 3.141592654 15.305578844 diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/forces.reference new file mode 100644 index 000000000..275aba2fa --- 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a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference new file mode 100644 index 000000000..2176bf22b --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference @@ -0,0 +1,210 @@ +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.525787 1 + 2 0.351125 2 + 3 -0.828283 3 + 4 0.353448 4 + 5 0.521257 5 + 6 -0.789277 6 + 7 0.158744 7 + 8 0.644829 8 + 9 -0.698503 9 + 10 -0.028687 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.533925 1 + 2 0.312980 2 + 3 -0.816615 3 + 4 0.407436 4 + 5 0.456136 5 + 6 -0.807216 6 + 7 0.263209 7 + 8 0.573866 8 + 9 -0.765598 9 + 10 0.118210 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.490287 1 + 2 0.368688 2 + 3 -0.797781 3 + 4 0.286615 4 + 5 0.559703 5 + 6 -0.742599 6 + 7 0.059013 7 + 8 0.690263 8 + 9 -0.621993 9 + 10 -0.159465 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.636057 1 + 2 0.078749 2 + 3 -0.723746 3 + 4 0.699487 4 + 5 -0.038780 5 + 6 -0.637207 6 + 7 0.720439 7 + 8 -0.148824 8 + 9 -0.525136 9 + 10 0.704087 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.628440 1 + 2 0.009145 2 + 3 -0.500710 3 + 4 0.452066 4 + 5 -0.114510 5 + 6 -0.051305 6 + 7 -0.003267 7 + 8 -0.036698 8 + 9 0.329391 9 + 10 -0.519156 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.559870 1 + 2 0.189543 2 + 3 -0.733778 3 + 4 0.522837 4 + 5 0.195776 5 + 6 -0.669627 6 + 7 0.455943 7 + 8 0.178436 8 + 9 -0.561980 9 + 10 0.371823 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.810739 1 + 2 -0.546583 2 + 3 0.330761 3 + 4 -0.424533 4 + 5 0.659538 5 + 6 -0.630820 6 + 7 0.181117 7 + 8 0.425211 8 + 9 -0.735869 9 + 10 0.625341 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.736230 1 + 2 -0.300496 2 + 3 -0.182986 3 + 4 0.357623 4 + 5 -0.252738 5 + 6 0.171620 6 + 7 -0.283163 7 + 8 0.433281 8 + 9 -0.288876 9 + 10 -0.211460 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.532795 1 + 2 0.202220 2 + 3 -0.737949 3 + 4 0.514688 4 + 5 0.226495 5 + 6 -0.716856 6 + 7 0.473057 7 + 8 0.239315 8 + 9 -0.676541 9 + 10 0.425690 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.gradient index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 0.292893 0 + 1 0.460148 1 + 2 0.316904 2 + 3 -0.741381 3 + 4 0.320579 4 + 5 0.450251 5 + 6 -0.690447 6 + 7 0.154251 7 + 8 0.530856 8 + 9 -0.588565 9 + 10 0.003121 10 +#!------------------- + + diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference new file mode 100644 index 000000000..ae721b775 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/hessian.data.reference @@ -0,0 +1,220 @@ +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.000633 1 + 2 0.001796 2 + 3 0.000015 3 + 4 0.006225 4 + 5 0.006509 5 + 6 0.000935 6 + 7 0.019203 7 + 8 0.009940 8 + 9 0.006247 9 + 10 0.038055 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.000247 1 + 2 0.000733 2 + 3 0.000000 3 + 4 0.002380 4 + 5 0.002854 5 + 6 0.000180 6 + 7 0.007484 7 + 8 0.004928 8 + 9 0.001531 9 + 10 0.015625 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.000430 1 + 2 0.001112 2 + 3 0.000042 3 + 4 0.004447 4 + 5 0.003437 5 + 6 0.001423 6 + 7 0.013449 7 + 8 0.003667 8 + 9 0.008056 9 + 10 0.024610 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.001324 1 + 2 0.005783 2 + 3 0.001470 3 + 4 0.006466 4 + 5 0.027932 5 + 6 0.010035 6 + 7 0.009890 7 + 8 0.062768 8 + 9 0.031626 9 + 10 0.008469 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.018238 1 + 2 0.079669 2 + 3 0.024575 3 + 4 0.055900 4 + 5 0.265561 5 + 6 0.113451 6 + 7 0.030571 7 + 8 0.278171 8 + 9 0.156114 9 + 10 0.001453 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.002941 1 + 2 0.010578 2 + 3 0.000661 3 + 4 0.021917 4 + 5 0.047810 5 + 6 0.002059 6 + 7 0.056817 7 + 8 0.102463 8 + 9 0.003140 9 + 10 0.101758 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.038023 1 + 2 0.279984 2 + 3 0.485737 3 + 4 0.270369 4 + 5 0.022329 5 + 6 0.008734 6 + 7 0.003708 7 + 8 0.005231 8 + 9 0.000276 9 + 10 0.089098 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.019750 1 + 2 0.123710 2 + 3 0.135391 3 + 4 0.003622 4 + 5 0.145873 5 + 6 0.363051 6 + 7 0.175186 7 + 8 0.000013 8 + 9 0.099903 9 + 10 0.106147 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.001353 1 + 2 0.004800 2 + 3 0.000248 3 + 4 0.010582 4 + 5 0.022065 5 + 6 0.000644 6 + 7 0.029309 7 + 8 0.049062 8 + 9 0.000742 9 + 10 0.057220 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.hessian index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 +#! SET diagonal_matrix 1 + 0 0.000000 0 + 1 0.001603 1 + 2 0.004519 2 + 3 0.000026 3 + 4 0.015677 4 + 5 0.016027 5 + 6 0.002278 6 + 7 0.047477 7 + 8 0.023317 8 + 9 0.015168 9 + 10 0.091228 10 +#!------------------- + + diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat new file mode 100644 index 000000000..801928845 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/plumed.dat @@ -0,0 +1,51 @@ +# vim:ft=plumed + +phi: TORSION ATOMS=5,7,9,15 NOPBC +phi2: COMBINE ARG=phi PERIODIC=NO + +bf1: BF_LEGENDRE ORDER=10 MINIMUM=-pi MAXIMUM=pi SCALED +td1: TD_WELLTEMPERED BIASFACTOR=10 + +VES_LINEAR_EXPANSION ... + ARG=phi2 + BASIS_FUNCTIONS=bf1 + LABEL=ves1 + TEMP=300.0 + GRID_BINS=100 + TARGET_DISTRIBUTION=td1 +... 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 + COEFFS_FILE=coeffs.data + COEFFS_OUTPUT=1 + COEFFS_FMT=%12.6f + GRADIENT_FILE=gradient.data + GRADIENT_OUTPUT=1 + GRADIENT_FMT=%12.6f + HESSIAN_FILE=hessian.data + HESSIAN_OUTPUT=1 + HESSIAN_FMT=%12.6f + FES_OUTPUT=10 + BIAS_OUTPUT=10 + TARGETDIST_STRIDE=1 + TARGETDIST_OUTPUT=10 + TARGETDIST_AVERAGES_OUTPUT=1 + TARGETDIST_AVERAGES_FMT=%12.6f +... OPT_AVERAGED_SGD + +PRINT ... + STRIDE=500 + ARG=phi,ves1.bias + FILE=colvar.data FMT=%6.3f +... PRINT + +ENDPLUMED + diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference new file mode 100644 index 000000000..0881dcf12 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference @@ -0,0 +1,231 @@ +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 0.000000 +#! SET iteration 0 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 0.000000 1 + 2 0.000158 2 + 3 0.000000 3 + 4 0.000707 4 + 5 0.000000 5 + 6 0.001784 6 + 7 0.000000 7 + 8 0.003494 8 + 9 0.000000 9 + 10 0.005922 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 2.000000 +#! SET iteration 1 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 0.000000 1 + 2 0.000158 2 + 3 0.000000 3 + 4 0.000707 4 + 5 0.000000 5 + 6 0.001784 6 + 7 0.000000 7 + 8 0.003494 8 + 9 0.000000 9 + 10 0.005922 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 4.000000 +#! SET iteration 2 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.010957 1 + 2 -0.007183 2 + 3 0.017448 3 + 4 -0.006746 4 + 5 -0.010513 5 + 6 0.017972 6 + 7 -0.002933 7 + 8 -0.009944 8 + 9 0.014832 9 + 10 0.006142 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 6.000000 +#! SET iteration 3 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.018174 1 + 2 -0.011409 2 + 3 0.028417 3 + 4 -0.012087 4 + 5 -0.016475 5 + 6 0.028371 6 + 7 -0.005966 7 + 8 -0.017545 8 + 9 0.024699 9 + 10 0.004694 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 8.000000 +#! SET iteration 4 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.024920 1 + 2 -0.015816 2 + 3 0.038892 3 + 4 -0.016433 4 + 5 -0.022869 5 + 6 0.038021 6 + 7 -0.007641 7 + 8 -0.025419 8 + 9 0.033180 9 + 10 0.005091 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 10.000000 +#! SET iteration 5 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.032483 1 + 2 -0.018824 2 + 3 0.049009 3 + 4 -0.022883 4 + 5 -0.026357 5 + 6 0.047077 6 + 7 -0.012601 7 + 8 -0.029092 8 + 9 0.040854 9 + 10 0.001335 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 12.000000 +#! SET iteration 6 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.039826 1 + 2 -0.020793 2 + 3 0.057620 3 + 4 -0.028818 4 + 5 -0.027811 5 + 6 0.052942 6 + 7 -0.016068 7 + 8 -0.030677 8 + 9 0.044089 9 + 10 0.000580 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 14.000000 +#! SET iteration 7 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.047374 1 + 2 -0.022909 2 + 3 0.066673 3 + 4 -0.035093 4 + 5 -0.029526 5 + 6 0.059632 6 + 7 -0.020197 7 + 8 -0.032382 8 + 9 0.048405 9 + 10 -0.001366 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 16.000000 +#! SET iteration 8 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.055220 1 + 2 -0.022762 2 + 3 0.070536 3 + 4 -0.037956 4 + 5 -0.032566 5 + 6 0.066374 6 + 7 -0.023836 7 + 8 -0.035039 8 + 9 0.053964 9 + 10 -0.004843 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 18.000000 +#! SET iteration 9 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.062946 1 + 2 -0.021857 2 + 3 0.073433 3 + 4 -0.040655 4 + 5 -0.034317 5 + 6 0.070015 6 + 7 -0.025644 7 + 8 -0.038225 8 + 9 0.058821 9 + 10 -0.007109 10 +#!------------------- + + +#! FIELDS idx_phi2 ves1.targetdist_averages index +#! SET time 20.000000 +#! SET iteration 10 +#! SET type LinearBasisSet +#! SET ndimensions 1 +#! SET ncoeffs_total 11 +#! SET shape_phi2 11 + 0 1.000000 0 + 1 -0.070771 1 + 2 -0.021659 2 + 3 0.077894 3 + 4 -0.044311 4 + 5 -0.036274 5 + 6 0.074775 6 + 7 -0.028279 7 + 8 -0.041415 8 + 9 0.064562 9 + 10 -0.010045 10 +#!------------------- + + diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference new file mode 100644 index 000000000..521e510d7 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.iter-10.data.reference @@ -0,0 +1,106 @@ +#! FIELDS phi2 targetdist +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false + -3.141592654 0.106233715 + -3.078760801 0.144186312 + -3.015928947 0.168556966 + -2.953097094 0.177789275 + -2.890265241 0.175501224 + -2.827433388 0.166769448 + -2.764601535 0.155816625 + -2.701769682 0.145359053 + -2.638937829 0.136834833 + -2.576105976 0.130856384 + -2.513274123 0.127591175 + -2.450442270 0.127005025 + -2.387610417 0.128991146 + -2.324778564 0.133424046 + -2.261946711 0.140169251 + -2.199114858 0.149068990 + -2.136283004 0.159916566 + -2.073451151 0.172428363 + -2.010619298 0.186220999 + -1.947787445 0.200800411 + -1.884955592 0.215568362 + -1.822123739 0.229849324 + -1.759291886 0.242936776 + -1.696460033 0.254153438 + -1.633628180 0.262916046 + -1.570796327 0.268793371 + -1.507964474 0.271546994 + -1.445132621 0.271147850 + -1.382300768 0.267766735 + -1.319468915 0.261742165 + -1.256637061 0.253532962 + -1.193805208 0.243664592 + -1.130973355 0.232677818 + -1.068141502 0.221086019 + -1.005309649 0.209344656 + -0.942477796 0.197833557 + -0.879645943 0.186850611 + -0.816814090 0.176614261 + -0.753982237 0.167271808 + -0.691150384 0.158910799 + -0.628318531 0.151571293 + -0.565486678 0.145257501 + -0.502654825 0.139947901 + -0.439822972 0.135603409 + -0.376991118 0.132173554 + -0.314159265 0.129600795 + -0.251327412 0.127823264 + -0.188495559 0.126776230 + -0.125663706 0.126392620 + -0.062831853 0.126602889 + 0.000000000 0.127334546 + 0.062831853 0.128511591 + 0.125663706 0.130054098 + 0.188495559 0.131878174 + 0.251327412 0.133896440 + 0.314159265 0.136019170 + 0.376991118 0.138156115 + 0.439822972 0.140218969 + 0.502654825 0.142124362 + 0.565486678 0.143797136 + 0.628318531 0.145173635 + 0.691150384 0.146204684 + 0.753982237 0.146857945 + 0.816814090 0.147119389 + 0.879645943 0.146993715 + 0.942477796 0.146503652 + 1.005309649 0.145688227 + 1.068141502 0.144600156 + 1.130973355 0.143302617 + 1.193805208 0.141865690 + 1.256637061 0.140362751 + 1.319468915 0.138867060 + 1.382300768 0.137448702 + 1.445132621 0.136171998 + 1.507964474 0.135093370 + 1.570796327 0.134259634 + 1.633628180 0.133706602 + 1.696460033 0.133457899 + 1.759291886 0.133523870 + 1.822123739 0.133900520 + 1.884955592 0.134568475 + 1.947787445 0.135492045 + 2.010619298 0.136618581 + 2.073451151 0.137878426 + 2.136283004 0.139185870 + 2.199114858 0.140441611 + 2.261946711 0.141537191 + 2.324778564 0.142361813 + 2.387610417 0.142811695 + 2.450442270 0.142801745 + 2.513274123 0.142278920 + 2.576105976 0.141236195 + 2.638937829 0.139725891 + 2.701769682 0.137871320 + 2.764601535 0.135876552 + 2.827433388 0.134035748 + 2.890265241 0.132746152 + 2.953097094 0.132532818 + 3.015928947 0.134099698 + 3.078760801 0.138433692 + 3.141592654 0.147013219 diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference new file mode 100644 index 000000000..dd81a0351 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist.ves1.log.iter-10.data.reference @@ -0,0 +1,106 @@ +#! FIELDS phi2 log_targetdist +#! SET min_phi2 -pi +#! SET max_phi2 pi +#! SET nbins_phi2 101 +#! SET periodic_phi2 false + -3.141592654 0.938493684 + -3.078760801 0.633028916 + -3.015928947 0.476861443 + -2.953097094 0.423536213 + -2.890265241 0.436489198 + -2.827433388 0.487522905 + -2.764601535 0.555455380 + -2.701769682 0.624928307 + -2.638937829 0.685360612 + -2.576105976 0.730034798 + -2.513274123 0.755304007 + -2.450442270 0.759908565 + -2.387610417 0.744391446 + -2.324778564 0.710602838 + -2.261946711 0.661284588 + -2.199114858 0.599725997 + -2.136283004 0.529482995 + -2.073451151 0.454153351 + -2.010619298 0.377201078 + -1.947787445 0.301823777 + -1.884955592 0.230857128 + -1.822123739 0.166711233 + -1.759291886 0.111333984 + -1.696460033 0.066197042 + -1.633628180 0.032300450 + -1.570796327 0.010192266 + -1.507964474 0.000000000 + -1.445132621 0.001470968 + -1.382300768 0.014019005 + -1.319468915 0.036775298 + -1.256637061 0.068641372 + -1.193805208 0.108342556 + -1.130973355 0.154480473 + -1.068141502 0.205583363 + -1.005309649 0.260153249 + -0.942477796 0.316709158 + -0.879645943 0.373825785 + -0.816814090 0.430167177 + -0.753982237 0.484515132 + -0.691150384 0.535792181 + -0.628318531 0.583079120 + -0.565486678 0.625627178 + -0.502654825 0.662864996 + -0.439822972 0.694400695 + -0.376991118 0.720019353 + -0.314159265 0.739676298 + -0.251327412 0.753486656 + -0.188495559 0.761711647 + -0.125663706 0.764742120 + -0.062831853 0.763079887 + 0.000000000 0.757317367 + 0.062831853 0.748116110 + 0.125663706 0.736184708 + 0.188495559 0.722256644 + 0.251327412 0.707068550 + 0.314159265 0.691339380 + 0.376991118 0.675750902 + 0.439822972 0.660929948 + 0.502654825 0.647432747 + 0.565486678 0.635731682 + 0.628318531 0.626204705 + 0.691150384 0.619127630 + 0.753982237 0.614669456 + 0.816814090 0.612890784 + 0.879645943 0.613745384 + 0.942477796 0.617084860 + 1.005309649 0.622666308 + 1.068141502 0.630162825 + 1.130973355 0.639176618 + 1.193805208 0.649254452 + 1.256637061 0.659905063 + 1.319468915 0.670618144 + 1.382300768 0.680884443 + 1.445132621 0.690216438 + 1.507964474 0.698169045 + 1.570796327 0.704359724 + 1.633628180 0.708487353 + 1.696460033 0.710349150 + 1.759291886 0.709854952 + 1.822123739 0.707038078 + 1.884955592 0.702062038 + 1.947787445 0.695222283 + 2.010619298 0.686942248 + 2.073451151 0.677762891 + 2.136283004 0.668324981 + 2.199114858 0.659343392 + 2.261946711 0.651572700 + 2.324778564 0.645763420 + 2.387610417 0.642608273 + 2.450442270 0.642677944 + 2.513274123 0.646345855 + 2.576105976 0.653701582 + 2.638937829 0.664452631 + 2.701769682 0.677814425 + 2.764601535 0.692388448 + 2.827433388 0.706028673 + 2.890265241 0.715696540 + 2.953097094 0.717304916 + 3.015928947 0.705551679 + 3.078760801 0.673743761 + 3.141592654 0.613612709 diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/traj.gro new file mode 100644 index 000000000..c1c387a01 --- /dev/null +++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/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