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Fixes potential bug in neighborsearching.
2014-06-29
Michael Shirts
Allow printing potential energies to dhdl.xvg file
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2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
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2014-02-26
Michael Shirts
Updating and improving Andersen thermostat documentation
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2014-02-06
Michael Shirts
EE dhdl header should not specify one lambda
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2013-10-17
Michael Shirts
Restarting from checkpoint no longer reinitializes...
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2013-10-16
Michael Shirts
turning off expanded ensemble for all integrators but...
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2013-10-16
Michael Shirts
Fixes a problem with pair type 2 interactions with...
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2013-09-26
Michael Shirts
logic fix for free energies with mdrun -rerun
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2013-09-16
Michael Shirts
Fixing manual for sc-coul description.
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2013-08-02
Michael Shirts
Fixing problem caused by overflow in expanded ensemble.
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2013-06-20
Michael Shirts
Fixing a problem when dhdl and replex are not multiples
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2013-05-30
Michael Shirts
Fixing the constraint dhdl term in shake
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2013-05-26
Michael Shirts
Fix of memory leak
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2013-05-21
Michael Shirts
Fixed problem with bond constraint dhdl being left out
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2013-05-08
Michael Shirts
fixing rerun with free energy + .xtc or .gro
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2013-04-30
Michael Shirts
Fixing handling of perturbation mass changes.
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2013-04-26
Michael Shirts
Fixing a problem with dh/dl 1-4 interactions
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2013-02-25
Michael Shirts
fix imcompatibility with tpr vers<64 with free energy...
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2013-02-15
Michael Shirts
bugfix for md-vv + nose-hoover + (nstcalcenergy > nsttcouple)
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2013-01-18
Michael Shirts
Addendum for expanded ensemble options plus formatting...
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2013-01-16
Michael Shirts
fixes issues with pressure control and infrequent evaluation
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2013-01-15
Michael Shirts
Continuation of documentation for expanded ensemble.
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2013-01-13
Michael Shirts
Fixes for md-vv and rerun
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2013-01-01
Michael Shirts
Fixed a bug that with multiple exchanges
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2012-12-20
Michael Shirts
Fixes for andersen temperature control
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2012-12-20
Michael Shirts
Fixes for expanded ensemble and HREPEX
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2012-12-20
Michael Shirts
Fix for the pressure in MTTK with constraints + dispersion
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2012-12-14
Michael Shirts
Fixes redmine issue #1071
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2012-12-06
Michael Shirts
Removing (inaccurate) virial temperature calc.
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2012-11-27
Michael Shirts
Removes memory allocation from free energy foreign...
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2012-11-06
Michael Shirts
Clarification of mdp_opt, add nstexpand defaults &...
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2012-10-12
Michael Shirts
Fixing issues with replica exchange
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2012-07-31
Michael Shirts
Added a check for efep that was missing.
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2012-07-29
Michael Shirts
Fix in when to call the constraints for andersen.
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2012-06-29
Michael Shirts
Minor formatting and consistency changes to txtdump.c
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2012-06-29
Michael Shirts
Corrected checkpoint version issues with free energy...
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2012-06-24
Michael Shirts
Merge "Fix mdp_opt formatting of expanded ensemble...
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2012-06-04
Michael Shirts
Merging in free energy, exp. ensemble, & andersen t...
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2012-04-02
Michael Shirts
Fixes problems with g_msd and g_energy
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2011-09-05
Michael Shirts
Merge "fixed incorrect pV term in the energy file"...
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2011-07-22
Michael Shirts
number of degrees of freedom can be fractional -- in...
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2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple working...
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2010-08-19
Michael Shirts
Additional changes for setting nsttcouple
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2010-08-19
Michael Shirts
Fix for readir.c so that nstpcouple and nsttcouple...
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2010-08-19
Michael Shirts
Fixed bug with md-vv and with v-rescale
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2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
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2010-08-19
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Michael Shirts
Changed the way energy conservation bookeeping is done.
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2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-13
Michael Shirts
Trying to get vscale working with vv.
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2010-08-09
Michael Shirts
First pass at getting VV / v-rescale formula correct.
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2010-08-07
Michael Shirts
Eliminated some commented out code.
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2010-07-11
Michael Shirts
Fixed initial display of temperature for md-vv-avek
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2010-07-10
Michael Shirts
Removed c++ style comment.
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2010-07-10
Michael Shirts
Fixed minor formatting conflict.
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2010-07-10
Michael Shirts
Fixing the include file definition for trotter_update.
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2010-06-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-27
Michael Shirts
Fixed gmx_membed.c to agree with domd.c
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2010-06-27
Michael Shirts
Restored the forbidding of nstcalcenergy for vv for...
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2010-06-27
Michael Shirts
*Started to add support of nstcalcenergy to vv versions...
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2010-06-22
Michael Shirts
Harded the shake constraint package so that it couldn...
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2010-06-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-06-20
Michael Shirts
Eliminating the nstcalc issue with vv -- it should...
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2010-06-20
Michael Shirts
added more information in mdp options.
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2010-06-12
Michael Shirts
Raised the NHCHAINLENGTH default to 10
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2010-06-11
Michael Shirts
Fixed various logic problems preventing proper energy...
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2010-02-07
Michael Shirts
added a secondary check for error if the error is so...
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2010-02-03
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-02-03
Michael Shirts
Fix for memory error affecting parallel simulations...
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2010-01-30
Michael Shirts
A fix to compute_bonds_lambda - the value of nr_nonperturbed...
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2010-01-30
Michael Shirts
Revising the iteration of NPT for single precision...
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2010-01-22
Michael Shirts
Final fix for parallel checkpointing with Nose-hoover...
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2010-01-22
Michael Shirts
Continuing fixes for checkpointing in parallel (also...
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2010-01-22
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-22
Michael Shirts
A variety of changes to correctly do checkpointing...
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2010-01-18
Michael Shirts
Removed warning caused by throwing away 'const' definition.
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2010-01-18
Michael Shirts
Fixes for entry to and reading extended system variables...
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2010-01-17
Michael Shirts
Adding back in changes that mysteriously disappeared.
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2010-01-17
Michael Shirts
Revisions to harmonize velocity verlet with Berk's...
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2010-01-11
Michael Shirts
Fixed typo in changing name of nnhchains to nhchainlength.
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2010-01-11
Michael Shirts
removed a dependency on a file that did not exist.
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2010-01-11
Michael Shirts
changes the nnhchains name to nhchainlength
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2010-01-11
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-04
Michael Shirts
Commented out some checking code useful for the future...
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2010-01-04
Michael Shirts
Removed some legacy "#if 0" code.
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2010-01-04
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-04
Michael Shirts
Improved output in mdebin.c
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2010-01-04
Michael Shirts
No longer need to specify fep-lambda every time --...
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2010-01-03
Michael Shirts
fixes for handling periodicity for dihedral restraints.
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2010-01-03
Michael Shirts
removed code that had been #ifdef'ed out.
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2010-01-03
Michael Shirts
Fixed the issues with the restraint calculations.
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2010-01-02
Michael Shirts
Revision of handling of foreign lambda bonds.
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2010-01-01
Michael Shirts
Fix for nonbondeds.
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2010-01-01
Michael Shirts
More fixes for the multicomponent lambda.
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2010-01-01
Michael Shirts
Latest revision of free energy changes.
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2009-12-29
Michael Shirts
Free energy now apparently working with multilambda.
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