Commits · gentop-server-3 · Annajiat Alim Rasel / GROMACS · GitLab

Feb 20, 2020
- The gentop program now writes the error messages in a log file if something... · ed90e946
  mohammad-ghahremanpour authored Feb 19, 2020
  View commits for tag gentop-server-3 gentop-server-3
  ed90e946
Feb 19, 2020
- Made gentop read mol2, xyz files. · 59528404
  David van der Spoel authored Feb 19, 2020
  59528404
Feb 12, 2020
- bug fixed in tune_eem penalty function for having a subset of types in... · 2dbc651a
  mohammad-ghahremanpour authored Feb 12, 2020
  2dbc651a
Feb 11, 2020
- small changes in tuning_utiliy, esp_toler is added to assign the tolerance for... · e832b82e
  mohammad-ghahremanpour authored Feb 11, 2020
  e832b82e
Feb 09, 2020
- If we use -noremovemol in tune_eem, no molecule will be removed from training set · 7f7030a2
  mohammad-ghahremanpour authored Feb 09, 2020
  7f7030a2
- Added check for -nexcl command line in gentop and tune_eem · 487681b7
  David van der Spoel authored Feb 09, 2020
  487681b7
Feb 08, 2020
- small change in qgen_acm.cpp · e8e83df7
  mohammad-ghahremanpour authored Feb 08, 2020
  e8e83df7
Feb 05, 2020
- Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria · 2ce518b6
  David van der Spoel authored Feb 05, 2020
  2ce518b6
- Removed penalty on hardness · 50d2dc64
  David van der Spoel authored Feb 05, 2020
  50d2dc64
- if -fulltesnor flag used in tune_eem, deviation in pol tensor will be... · be2bb93f
  mohammad-ghahremanpour authored Feb 05, 2020
  be2bb93f
Feb 04, 2020
- atom type tests updated for on type · 815ce433
  mohammad-ghahremanpour authored Feb 04, 2020
  815ce433
- Updated comment and debug output · b957fb09
  David van der Spoel authored Feb 04, 2020
  b957fb09
Feb 03, 2020
- tests related to cm atom types updated · b63687a8
  mohammad-ghahremanpour authored Feb 03, 2020
  b63687a8
- Fixed recent bug where all shell zeta were set to -1 in tune_eem. · 9aa4a45e
  David van der Spoel authored Feb 03, 2020
  9aa4a45e
Feb 01, 2020
- Simplified penalties · 3b285f8a
  David van der Spoel authored Feb 01, 2020
  3b285f8a
- Made penalties more verbose. · 4a39b646
  David van der Spoel authored Feb 01, 2020
  4a39b646
Jan 30, 2020
- Fixed bug in penalty · 7d97ed7c
  David van der Spoel authored Jan 30, 2020
  7d97ed7c
Jan 29, 2020
- Made regression analysis to result more flexible. · 187e36b8
  David van der Spoel authored Jan 29, 2020
  187e36b8
- Fixed bug when fitting zeta. · 0584b666
  David van der Spoel authored Jan 29, 2020
  0584b666
Jan 27, 2020
- Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria · e77009f0
  David van der Spoel authored Jan 27, 2020
  e77009f0
- Worked on reproducability problem in tune_eem. · 125c7335
  David van der Spoel authored Jan 27, 2020
  125c7335
- tune_eem prints initial value of each parameter in log file next to the best... · 43f3e940
  mohammad-ghahremanpour authored Jan 26, 2020
  43f3e940
Jan 26, 2020
- Fixed bug in molselect.cpp · e5de871a
  David van der Spoel authored Jan 26, 2020
  e5de871a
- Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria · 4263e17d
  David van der Spoel authored Jan 26, 2020
  4263e17d
- Implemented writing one convergence graph per parameter type. · ee5ed61e
  David van der Spoel authored Jan 26, 2020
  ee5ed61e
- use getParam() istead of getBestParam() in tune_eem.cpp line 665 · e9270838
  mohammad-ghahremanpour authored Jan 26, 2020
  e9270838
- use getBestParam() istead of getParam() in tune_eem.cpp line 665 · f8f410fc
  mohammad-ghahremanpour authored Jan 26, 2020
  f8f410fc
- Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria · 1b2e5d54
  David van der Spoel authored Jan 26, 2020
  1b2e5d54
- Made MyMol inherit MolProp class. · 1bdc5e29
  David van der Spoel authored Jan 26, 2020
  1bdc5e29
- Fixed printf format · 125efcbb
  David van der Spoel authored Jan 26, 2020
  125efcbb
Jan 25, 2020
- Fixed tune_eem in conjunction with optimizing polarizability. · a358a344
  David van der Spoel authored Jan 25, 2020
  a358a344
Jan 18, 2020
- Made some variables private · 6e95feb1
  David van der Spoel authored Jan 18, 2020
  6e95feb1
- Reversed some debug stuff · db3b284c
  David van der Spoel authored Jan 18, 2020
  db3b284c
- Added polarizabilities to the target function. · 5b7fb13c
  David van der Spoel authored Jan 18, 2020
  5b7fb13c
Jan 17, 2020
- Added code to catch exception when shell minimization fails. · e4d9d9e3
  David van der Spoel authored Jan 17, 2020
  e4d9d9e3
Jan 16, 2020
- Fixed a number of minor issues and added some output. · 5268449d
  David van der Spoel authored Jan 16, 2020
  5268449d
Jan 13, 2020
- tuning_utility.cpp:400 debugged · 727bd609
  mohammad-ghahremanpour authored Jan 13, 2020
  727bd609
Jan 12, 2020
- changes for fitting atmomic polarizability in tune_eem · 1ffb0a71
  mohammad-ghahremanpour authored Jan 11, 2020
  View commits for tag gentop-server-2 gentop-server-2
  1ffb0a71
Jan 10, 2020
- Updated tests to work with addHydrogens flag to readBabel · de332249
  David van der Spoel authored Jan 10, 2020
  de332249
- Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria · 3e116612
  David van der Spoel authored Jan 10, 2020
  3e116612