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Merge release-4-5-patches into release-4-6
2012-04-26
Berk Hess
Merge release-4-5-patches into release-4-6
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2012-04-26
Berk Hess
fixed the reported temperature with Brownian dynamics
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2012-04-25
Berk Hess
replaced PPPM by P3M-AD: a few lines in pme.c
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2012-04-25
Berk Hess
fixed initial COM motion removal with multiple groups
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2012-04-24
Berk Hess
Merge "allow -append to overrule unsupported file locking...
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2012-04-18
Berk Hess
fixed segfault in graph code with coordinate subsets
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2012-04-18
Berk Hess
allow -append to overrule unsupported file locking
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2012-04-17
Berk Hess
changed mdrun file locking not supported error to a...
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2012-04-16
Berk Hess
changed default for nstxout, nstvout and nstlog
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2012-04-16
Berk Hess
checkpoint files now contain a double precision flag
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2012-03-27
Berk Hess
added correction for PME virial with non-linear virtual...
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2012-03-23
Berk Hess
fixed g_bar xvg reading issue
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2012-03-17
Berk Hess
fixed increasing memory usage with SHAKE and DD
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2012-03-16
Berk Hess
fixed incorrect table allocation
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2012-03-13
Berk Hess
mdrun -npme without PME or with PD now generates a...
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2012-03-05
Berk Hess
fixed g_anaeig incorrect multiple extremes, fixes #870
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2012-03-05
Berk Hess
added check for mass-weighting with g_anaeig -entropy...
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2012-03-05
Berk Hess
removed initial temperature with OpenMM, fixes #757
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2012-02-28
Berk Hess
fixed array index out of bounds in EM force trr storage
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2012-02-26
Berk Hess
use separate PME nodes with #nodes>18
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2012-02-23
Berk Hess
added tpx file tag string
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2012-02-20
Berk Hess
changed default epsilon-rf value to 0
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2012-02-19
Berk Hess
Merge "Generate warnings for QMMM usage" into release-4-6
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2012-02-10
Berk Hess
fixed gmxcheck segv with tpr files without AdResS
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2012-02-06
Berk Hess
Fixed bug with COM motion removal on part of the system
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2012-02-02
Berk Hess
Improved the accuracy of the sd1 integrator
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2012-01-25
Berk Hess
Merge "Added two new bonded functions." into release-4-6
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2011-11-27
Berk Hess
fixed pull constraint periodicity consistency check...
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2011-11-15
Berk Hess
fixed dd load print frequency with nsteps=-1, fixes...
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2011-10-13
Berk Hess
fixed pull constraining doing nothing, fixes #825
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2011-10-06
Berk Hess
fixed segv in parallel replica exchange
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2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
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2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
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2011-09-15
Berk Hess
Merge "Introduced different options for pdb2gmx termini...
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2011-09-13
Berk Hess
Merge "Fix pdb2gmx -debug and .hdb files" into release...
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2011-09-13
Berk Hess
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal...
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2011-09-13
Berk Hess
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp...
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2011-09-13
Berk Hess
Merge "Remove segv in xpm2ps, fixes #611" into release...
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2011-09-13
Berk Hess
fixed grompp issue with decoupling and virtual sites
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2011-09-05
Berk Hess
made allocation for LINCS with particle decomposition...
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2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
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2011-08-22
Berk Hess
fixed operation on closed file structure in gmx_rmsdist...
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2011-08-22
Berk Hess
fixed possible infinite loop when reading atom types...
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2011-08-15
Berk Hess
fixed incorrect pointer assignment in g_protonate
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2011-08-12
Berk Hess
implemented full exclusion support for the charge-group...
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2011-08-11
Berk Hess
Merge "Make sure that ftell works correctly for files...
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2011-08-10
Berk Hess
removed npmenodes mismatch warning in read_checkpoint...
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2011-08-10
Berk Hess
removed fatal_error for prime number of nodes when...
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