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Fix Cygwin+Shared-Libs+FFTW
[alexxy/gromacs.git]
/
src
/
2014-07-23
Roland Schulz
Add support for int64 in refdata
tree
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commitdiff
2014-07-22
Roland Schulz
Fix GMX_BUILD_OWN_FFTW for Cygwin
tree
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commitdiff
2014-07-21
Roland Schulz
Fix GMX_NONBONDED_NUM_THREADS!=GMX_PAIRSEARCH_NUM_THREADS
tree
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commitdiff
2014-07-16
Teemu Murtola
Fix HTML help and man pages for commands with dashes
tree
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commitdiff
2014-07-11
Teemu Murtola
Fix HTML links that contain file extensions
tree
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commitdiff
2014-07-09
Roland Schulz
Fix Cygwin build
tree
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commitdiff
2014-07-08
Erik Lindahl
Make IEEE754 check more robust
tree
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commitdiff
2014-07-08
Teemu Murtola
Make selections ignore \r in input
tree
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commitdiff
2014-07-05
Magnus Lundborg
Fix bug causing reading next frame not to stop.
tree
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commitdiff
2014-07-05
Magnus Lundborg
Fix tng_num_frame_sets_get() with no frame sets.
tree
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commitdiff
2014-07-05
Teemu Murtola
Reinstantiate unsorted index group check
tree
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commitdiff
2014-07-01
Teemu Murtola
Adjust include directory order for some corner cases
tree
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commitdiff
2014-07-01
Mark Abraham
Fix GMock to work on MSVC
tree
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commitdiff
2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
tree
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commitdiff
2014-06-29
Erik Lindahl
Fixed free energy with LJ-PME
tree
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commitdiff
2014-06-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
tree
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commitdiff
2014-06-29
Teemu Murtola
Remove some hardcoded selection string buffers
tree
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commitdiff
2014-06-29
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-29
Erik Lindahl
Enable rtp angle/dihedral entries not connected by...
tree
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commitdiff
2014-06-29
Michael Shirts
Allow printing potential energies to dhdl.xvg file
tree
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commitdiff
2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
tree
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commitdiff
2014-06-28
Mark Abraham
Merge branch 'release-4-6' into release-5-0
tree
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commitdiff
2014-06-28
Erik Lindahl
Fixed CMAP generation for alanine dipeptide special...
tree
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commitdiff
2014-06-28
Magnus Lundborg
Update TNG build system
tree
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commitdiff
2014-06-28
Mark Abraham
Use parallel terminology more consistently
tree
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commitdiff
2014-06-28
ngoga
Default SD integrator is now sd1 by Nicu Goga
tree
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commitdiff
2014-06-28
Teemu Murtola
Remove overeager selection index group check
tree
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commitdiff
2014-06-27
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-27
Erik Lindahl
Always set b-state posres, even if identical to a-state
tree
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commitdiff
2014-06-27
Erik Lindahl
Update g_density to handle bilayers better
tree
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commitdiff
2014-06-27
Erik Lindahl
Fix LJPME Lorentz-Berthelot combination rules
tree
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commitdiff
2014-06-27
Rossen Apostolov
Changed linking order to make Extrae work.
tree
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commitdiff
2014-06-27
Erik Lindahl
Improve PDB I/O (keep occupancy, b-factor, element)
tree
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commitdiff
2014-06-27
Erik Lindahl
Avoid warnings about coupling when free_energy=no
tree
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commitdiff
2014-06-26
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
tree
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commitdiff
2014-06-26
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-25
Erik Lindahl
Make source compile under Linux X32 ABI
tree
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commitdiff
2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
tree
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commitdiff
2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
tree
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commitdiff
2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
tree
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commitdiff
2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
tree
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commitdiff
2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
tree
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commitdiff
2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
tree
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commitdiff
2014-06-24
Erik Lindahl
Added multisimulation info to log/output
tree
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commitdiff
2014-06-24
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
tree
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commitdiff
2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continu...
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
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commitdiff
2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
tree
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commitdiff
2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
tree
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commitdiff
2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
tree
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commitdiff
2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
tree
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commitdiff
2014-06-22
Rossen Apostolov
More clear message for undefined pullgroups.
tree
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commitdiff
2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
tree
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commitdiff
2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
tree
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commitdiff
2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
tree
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commitdiff
2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
tree
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commitdiff
2014-06-20
Roland Schulz
Fix that seeking was wrong if frame time was modified
tree
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commitdiff
2014-06-20
Rossen Apostolov
Removed unused parameters and cleanup of inputrec.
tree
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commitdiff
2014-06-20
Berk Hess
Fixed shells with particle decomposition
tree
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commitdiff
2014-06-19
Roland Schulz
Fix ref error in constraint pull code
tree
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commitdiff
2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
tree
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commitdiff
2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
tree
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commitdiff
2014-06-18
Berk Hess
Fixed sign error in posres dvdl
tree
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commitdiff
2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
tree
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commitdiff
2014-06-17
Erik Lindahl
Disabled replica exchange when T not in order
tree
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commitdiff
2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
tree
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commitdiff
2014-06-17
Berk Hess
Updated mdrun -npme documentation
tree
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commitdiff
2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
tree
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commitdiff
2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
tree
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commitdiff
2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
tree
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commitdiff
2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
tree
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commitdiff
2014-06-13
Berk Hess
Changed appending file name error message
tree
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commitdiff
2014-06-13
David van der Spoel
Fix memory-usage error in g_chi
tree
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commitdiff
2014-06-13
Roland Schulz
Make nbnxn template and generated files match
tree
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commitdiff
2014-06-13
Erik Lindahl
Force g_bond to use structure file
tree
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commitdiff
2014-06-13
Berk Hess
Made shells work with the Verlet scheme
tree
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commitdiff
2014-06-12
Rossen Apostolov
Cleanup environment variables.
tree
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commitdiff
2014-06-12
Berk Hess
Fixed perturbed wall interactions
tree
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commitdiff
2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
tree
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commitdiff
2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
tree
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commitdiff
2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
tree
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commitdiff
2014-06-12
Erik Lindahl
Always write output from genion
tree
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commitdiff
2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
tree
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commitdiff
2014-06-11
Berk Hess
Made repl_ex time step more readable
tree
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commitdiff
2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
tree
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commitdiff
2014-06-10
Rossen Apostolov
Print in higher precision repl_ex timestep.
tree
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commitdiff
2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
tree
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commitdiff
2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
tree
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commitdiff
2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
tree
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commitdiff
2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
tree
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commitdiff
2014-06-09
Erik Lindahl
Fixed the output format of g_principal
tree
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commitdiff
2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
tree
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commitdiff
2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
tree
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commitdiff
2014-06-06
Mark Abraham
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
tree
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commitdiff
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
tree
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commitdiff
2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
tree
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commitdiff
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
tree
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commitdiff
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
tree
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commitdiff
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