6e7504f153
Import segfault fix in Colvars module
2017-10-19 08:09:44 -04:00
3e89b270fd
Update Colvars to version 2017-10-11
...
Notable features are the umbrella-integration based free energy estimator for
eABF, and the traditional thermodynamic integration estimator now available
for umbrella sampling, SMD, metadynamics. Also included are several small fixes.
Below is a list of relevant commits in the Colvars repository since the last update.
321d06a 2017-10-10 Add macros to manage colvarscript commands [Giacomo Fiorin]
26c3bec 2017-10-09 Document coming availability of Lepton in LAMMPS [Giacomo Fiorin]
cc8f249 2017-10-04 Clarify that SMP depends on code build [Giacomo Fiorin]
0b2ffac 2017-10-04 Summarize colvar definition options, clarify some details [Giacomo Fiorin]
28002e0 2017-10-01 Separate writing of restart file from other output (e.g. PMFs) [Giacomo Fiorin]
92f7c1d 2017-10-01 Deprecate colvarsTrajAppend [Giacomo Fiorin]
12a707f 2017-09-26 Accurate Jacobian calculation for RMSD variants [Jérôme Hénin]
fe389c9 2017-09-21 Allow subtractAppliedForce with extended-L again [Jérôme Hénin]
c050ce0 2017-09-18 Silence compiler warnings, remove Tabs [Giacomo Fiorin]
cb41905 2017-01-11 Add base class for TI estimator in other biases than ABF [Giacomo Fiorin]
a1bc676 2017-09-14 Avoid writing to unopened traj file [Jérôme Hénin]
b58d8cd 2017-09-08 Function to check for overlapping groups [Jérôme Hénin]
1e5efec 2017-09-07 Check for overlapping groups in coordNum [Jérôme Hénin]
03a61a4 2017-04-06 Add UI-based estimator [fhh2626]
ae43754 2017-08-17 Fix outputCenters parsing [Josh Vermaas]
1619e0e 2017-08-14 Delete static feature arrays in cvm destructor [Jérôme Hénin]
2017-10-13 13:45:10 -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
...
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
182141b850
Make SMP parallelism for Colvars optional
2016-10-24 17:13:34 -04:00
be2d155cef
Minor changes and fixes not relevant to LAMMPS
2016-10-24 17:10:52 -04:00
683689c808
revert to previous style conventions for size_t constants
2016-10-08 11:00:23 -04:00
e01e90eb96
workaround for double free issue when using USER-COLVARS with lammps code loaded as shared library into a standalone executable
2016-10-08 10:45:22 -04:00
8809a603fb
Colvars update: issue a warning that cannot be ignored regarding total forces
2016-10-05 18:26:21 -04:00
6d200061ca
update colvars library to version 2016-09-30
2016-09-30 08:15:44 -04:00
484122b8b6
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15592 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-16 19:21:34 +00:00
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
efaa84a4ea
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2016-08-03 19:32:03 +00:00
05398a6863
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2016-07-15 22:25:17 +00:00
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2016-06-17 23:07:51 +00:00
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2016-06-02 14:03:00 +00:00
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2016-05-12 13:52:42 +00:00
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2016-04-28 14:48:56 +00:00
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2016-04-15 16:07:01 +00:00
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2016-03-01 20:40:25 +00:00
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2015-07-22 14:36:59 +00:00
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2015-04-30 14:09:42 +00:00
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