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2010-06-11	Michael Shirts	Fixed various logic problems preventing proper energy...	commit \| commitdiff \| tree
2010-02-07	Michael Shirts	added a secondary check for error if the error is so...	commit \| commitdiff \| tree
2010-02-03	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-02-03	Michael Shirts	Fix for memory error affecting parallel simulations...	commit \| commitdiff \| tree
2010-01-30	Michael Shirts	A fix to compute_bonds_lambda - the value of nr_nonperturbed...	commit \| commitdiff \| tree
2010-01-30	Michael Shirts	Revising the iteration of NPT for single precision...	commit \| commitdiff \| tree
2010-01-22	Michael Shirts	Final fix for parallel checkpointing with Nose-hoover...	commit \| commitdiff \| tree
2010-01-22	Michael Shirts	Continuing fixes for checkpointing in parallel (also...	commit \| commitdiff \| tree
2010-01-22	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-01-22	Michael Shirts	A variety of changes to correctly do checkpointing...	commit \| commitdiff \| tree
2010-01-18	Michael Shirts	Removed warning caused by throwing away 'const' definition.	commit \| commitdiff \| tree
2010-01-18	Michael Shirts	Fixes for entry to and reading extended system variables...	commit \| commitdiff \| tree
2010-01-17	Michael Shirts	Adding back in changes that mysteriously disappeared.	commit \| commitdiff \| tree
2010-01-17	Michael Shirts	Revisions to harmonize velocity verlet with Berk's...	commit \| commitdiff \| tree
2010-01-11	Michael Shirts	Fixed typo in changing name of nnhchains to nhchainlength.	commit \| commitdiff \| tree
2010-01-11	Michael Shirts	removed a dependency on a file that did not exist.	commit \| commitdiff \| tree
2010-01-11	Michael Shirts	changes the nnhchains name to nhchainlength	commit \| commitdiff \| tree
2010-01-11	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	commit \| commitdiff \| tree
2010-01-07	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	commit \| commitdiff \| tree
2010-01-07	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	commit \| commitdiff \| tree
2010-01-04	Michael Shirts	Commented out some checking code useful for the future...	commit \| commitdiff \| tree
2010-01-04	Michael Shirts	Removed some legacy "#if 0" code.	commit \| commitdiff \| tree
2010-01-04	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2010-01-04	Michael Shirts	Improved output in mdebin.c	commit \| commitdiff \| tree
2010-01-04	Michael Shirts	No longer need to specify fep-lambda every time --...	commit \| commitdiff \| tree
2010-01-03	Michael Shirts	fixes for handling periodicity for dihedral restraints.	commit \| commitdiff \| tree
2010-01-03	Michael Shirts	removed code that had been #ifdef'ed out.	commit \| commitdiff \| tree
2010-01-03	Michael Shirts	Fixed the issues with the restraint calculations.	commit \| commitdiff \| tree
2010-01-02	Michael Shirts	Revision of handling of foreign lambda bonds.	commit \| commitdiff \| tree
2010-01-01	Michael Shirts	Fix for nonbondeds.	commit \| commitdiff \| tree
2010-01-01	Michael Shirts	More fixes for the multicomponent lambda.	commit \| commitdiff \| tree
2010-01-01	Michael Shirts	Latest revision of free energy changes.	commit \| commitdiff \| tree
2009-12-29	Michael Shirts	Free energy now apparently working with multilambda.	commit \| commitdiff \| tree
2009-12-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-24	Michael Shirts	Fix for initial energy.	commit \| commitdiff \| tree
2009-12-23	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-23	Michael Shirts	Fixed pressure dispersion correction order.	commit \| commitdiff \| tree
2009-12-23	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-23	Michael Shirts	fixed sd (I think).	commit \| commitdiff \| tree
2009-12-22	Michael Shirts	fixing order of DISPCORR and PRES	commit \| commitdiff \| tree
2009-12-22	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-22	Michael Shirts	Formatting changes for calc_dispcorr	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Cleanup after last commit.	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Fixed some problems with calculation of dispersion...	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Made default value of the number of nose-hoover chains...	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	now Nose-Hoover variables are written to mdebin only...	commit \| commitdiff \| tree
2009-12-20	Michael Shirts	Fixed an issue with checkpointing not getting the first...	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Merge branch 'master' of git://git.gromacs.org/gromacs	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Committing to merge	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	commiting to merge.	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	changed output options to be more concise in the dispersion...	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Some bug fixes for the dispersion correction.	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Changing the cpt file number; can't quite get it to...	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Changing the cpt version; can't figure out how to preserve...	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-19	Michael Shirts	Making the code thread safe (removing the static ints...	commit \| commitdiff \| tree
2009-12-17	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-17	Michael Shirts	added back in nosehoover_xi to tpr to avoid incompatibilities.	commit \| commitdiff \| tree
2009-12-17	Michael Shirts	Changed eiVV2 to eiVVAK, and "md-vv2" to "md-vv-avek...	commit \| commitdiff \| tree
2009-12-05	Michael Shirts	fix for rerun printing	commit \| commitdiff \| tree
2009-12-05	Michael Shirts	made some output fixes.	commit \| commitdiff \| tree
2009-12-05	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-12-04	Michael Shirts	trying to get parallel version correct.	commit \| commitdiff \| tree
2009-12-04	Michael Shirts	Rewrite of the half-step ekin for velocity verlet,...	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	More changes to get it working with EkinAveEkin	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	More fixes for correct pressure with EkinAveEkin	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	Committing another fix!	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	Typo fix.	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	Fixed typo -- correct \| to \|\|	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	Another try for getting parallel pressure computation...	commit \| commitdiff \| tree
2009-11-30	Michael Shirts	Fix that will helpfully solve problems for parallel...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Fixed a bug introduced a few commits ago for iterative...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Added some explanation on a code bit that may need...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Added some minor typo fixes. Should check to make...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Reversion of last checking -- didn't help.	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Fix for set900npt with EkinAve	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Change for parallelization of pressure calculation...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Fix for parallel temperature and pressure on initial...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	New attempt to correctly pass parallel information...	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Typo fix	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Revert "Attempt to get parallelization working correctly."	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Attempt to make the pressure work in parallel!	commit \| commitdiff \| tree
2009-11-29	Michael Shirts	Attempt to get parallelization working correctly.	commit \| commitdiff \| tree
2009-11-28	Michael Shirts	Working for checkpointing in the same way as the CVS...	commit \| commitdiff \| tree
2009-11-28	Michael Shirts	Checkpoints now work in the single processor case	commit \| commitdiff \| tree
2009-11-28	Michael Shirts	Majority of commits for correct checkpointing.	commit \| commitdiff \| tree
2009-11-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	commit \| commitdiff \| tree
2009-11-26	Michael Shirts	Correction to use the reference pressure, not the external...	commit \| commitdiff \| tree
2009-11-26	Michael Shirts	Changed the pV term to the correct one, with the reference...	commit \| commitdiff \| tree
2009-11-23	Michael Shirts	Commenting cleanup.	commit \| commitdiff \| tree
2009-11-23	Michael Shirts	Apparently works with all the methods now, both with...	commit \| commitdiff \| tree
2009-11-22	Michael Shirts	Checking in code that does all but NPT average Ekin.	commit \| commitdiff \| tree
2009-11-21	Michael Shirts	Working: md (matches all), NVE,NVT,NPT EkinAveVel,...	commit \| commitdiff \| tree
2009-11-20	Michael Shirts	Working with velocity verlet / harmonic bonds with...	commit \| commitdiff \| tree
2009-11-20	Michael Shirts	Almost working now! not vv for average kinetic energy...	commit \| commitdiff \| tree
2009-11-19	Michael Shirts	Partway through with rationalization of different integrator...	commit \| commitdiff \| tree
2009-11-18	Michael Shirts	Fix for kinetic average energy.	commit \| commitdiff \| tree
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