7be004512f
Update Colvars to version 2020-02-27
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This update contains several small new features or usability improvements.
Descriptions and authorship information can be accessed from the pull
requests listed below.
Allow setting sigma parameter directly for metadynamics
https://github.com/Colvars/colvars/pull/325
Remove default values for lowerWall and upperWall legacy keywords
https://github.com/Colvars/colvars/pull/324
biasActualColvar option to bypass extended-Lagragian for a bias
https://github.com/Colvars/colvars/pull/321
Flexible restart-reading
https://github.com/Colvars/colvars/pull/320
2020-02-27 19:55:31 -05:00
9427fc50a5
Update Colvars library to version 2020-01-27
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One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.
Fix error check when loading an old state file
https://github.com/Colvars/colvars/pull/317
Get default values for grid boundaries when available
https://github.com/Colvars/colvars/pull/310
Allow redefining existing index groups (warn when this happens)
https://github.com/Colvars/colvars/pull/302
Simplified replica communication syntax in metadynamics
https://github.com/Colvars/colvars/pull/301
Obtain the bias_energy for ABF biases
https://github.com/Colvars/colvars/pull/294
Fix reading path file with vector CVCs
https://github.com/Colvars/colvars/pull/288
Fix segfault at deleting CVBasedPath
https://github.com/Colvars/colvars/pull/286
Parrinello's (arithmetic) pathCV in CV space
https://github.com/Colvars/colvars/pull/274
Fix race condition when starting a bundle of walkers
https://github.com/Colvars/colvars/pull/279
2020-01-28 14:15:05 -05:00
52e2db44a1
Update Colvars to version 2019-08-01
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One new feature (geometric path variables) and bugfixes.
Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276
Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272
Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261
Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259
Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
2019-08-01 15:15:58 -04:00
7e00acce53
Update Colvars library to version 2019-04-26
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The following is list of relevant issues fixed and improvements:
Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246
Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216
Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213
Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210
Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203
Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202
New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198
Parser improvements:
https://github.com/Colvars/colvars/pull/196
2019-04-30 13:46:37 -04:00
85a5cab663
Update Colvars library to version 2018-10-16
2018-11-02 17:45:20 -04:00
ee6cac826e
Update Colvars to version 2017-07-15 and support automated builds for it
2017-07-19 14:24:07 -04:00
5fe6206638
Update Colvars module to version 2017-03-10
2017-03-10 09:16:58 -05:00
f553e230db
Update Colvars library to version 2016-12-22
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Significant code cleanup and several fixes (walls + extended Lagrangian)
New harmonicWalls bias to apply confining boundaries with time-dependent force
constant & integration
2016-12-27 13:17:34 -05:00
b190abea39
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:20:32 +00:00
05398a6863
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15315 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:25:17 +00:00
2fcd26f6c4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15200 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:07:51 +00:00
20beaccf0f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14703 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:40:25 +00:00
6e40300d26
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-22 14:36:59 +00:00
f539e43b22
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-04-30 14:09:42 +00:00
5a0a8f1335
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13207 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-09 14:50:53 +00:00
067833cf07
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13126 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-19 18:20:52 +00:00
c4af1cdbbd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12811 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-12-02 02:09:53 +00:00
044084847b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12612 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-10-07 20:30:25 +00:00
4da20dce99
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10118 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 22:48:27 +00:00
1cfdda1f82
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8162 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-23 16:20:04 +00:00
