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alexxy/gromacs.git
2012-10-13
David van der...
Merge "Fixing issues with replica exchange" into releas...
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2012-10-13
Mark Abraham
Fixed install-xxx functionality broken in 9628e27d
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2012-10-12
Berk Hess
Merge "Fix illegal barrier in worksharing" into release-4-6
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2012-10-12
Roland Schulz
Fix illegal barrier in worksharing
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2012-10-12
Michael Shirts
Fixing issues with replica exchange
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2012-10-10
Christoph Junghans
fixed header for 3rd party apps
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2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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2012-10-06
Roland Schulz
Fix incorrect free
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2012-10-04
Berk Hess
fixed backward compatibility of tpr files with dihres
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2012-10-03
Sander Pronk
Added two #defines that state the gromacs API + program...
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2012-10-03
Berk Hess
improved the energy conservation with SETTLE
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2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
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2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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2012-09-30
Roland Schulz
Fix problems found by cppcheck 1.56
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2012-09-27
Christoph Junghans
Merge "Fixed an off-by-one error in atom counting in...
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2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
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2012-09-27
Sander Pronk
Fixed an off-by-one error in atom counting in gmx_dist.
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2012-09-25
Christoph Junghans
Merge "Fix REMD use of gmx_large_int_t for #steps varia...
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2012-09-24
Teemu Murtola
Add pdbname selection keyword.
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2012-09-24
Kasson
Merge "Fixed segfault with FE code for older tpr files...
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2012-09-24
Mark Abraham
Fix REMD use of gmx_large_int_t for #steps variable
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2012-09-18
Teemu Murtola
Fixes for numeric and position selection variables.
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2012-09-17
Mark Abraham
Made construction of parallel filenames less noisy
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2012-09-16
Teemu Murtola
Fix insolidangle selections near poles.
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2012-09-15
Kasson
Merge "Fix some memory leaks." into release-4-5-patches
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2012-09-15
David van der...
Merge "Adapted NMR related data to new pdb format....
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2012-09-14
Christoph Junghans
Merge "fixed recent bug with grompp check for P-R P...
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2012-09-13
Berk Hess
fixed recent bug with grompp check for P-R P-coupling
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2012-09-13
Roland Schulz
Backport of md-vv rerun check from c7a82654f2eb8992
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2012-09-13
Sander Pronk
Fixed a deadlock in tMPI_Comm_free()
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2012-09-13
Teemu Murtola
Fix some memory leaks.
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2012-09-12
Roland Schulz
Set valid build information if gmx_detectcpu fails
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2012-09-12
Mark Abraham
Merge "Don't fail linking if man page building fails...
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2012-09-10
Christoph Junghans
updated references
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2012-09-10
Roland Schulz
Merge "Update use of CPack components and add install...
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2012-09-10
Mark Abraham
Corrected REMD citation
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2012-09-07
Christoph Junghans
Merge "Fix VMD plugins on Windows" into release-4-6
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2012-09-07
Christoph Junghans
Merge "Check that gmx_detectcpu runs correctly" into...
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2012-09-07
David van der...
Adapted NMR related data to new pdb format.
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2012-09-06
Roland Schulz
Fix illegal call to MPI without being initialized
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2012-09-06
Roland Schulz
Merge "Fixed .g96 trajectory reading." into release...
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2012-09-06
Roland Schulz
Don't fail linking if man page building fails
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2012-09-05
Roland Schulz
Check that gmx_detectcpu runs correctly
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2012-09-05
Sander Pronk
Fixed an undefined return value in tMPI_Scan()
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2012-09-04
Christoph Junghans
Merge "Fixes too many backup files for *.nroff files...
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2012-09-04
David van der...
Made tutorial slightly less confusing.
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2012-09-03
Sander Pronk
Fixed .g96 trajectory reading.
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2012-09-03
Kasson
Merge "Document correct comm_mode option" into release...
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2012-09-03
Kasson
Merge "Improved pdb2gmx output" into release-4-5-patches
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2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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2012-09-03
Roland Schulz
Fix VMD plugins on Windows
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2012-09-02
Roland Schulz
Fix stack error in grompp
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2012-08-31
Mark Abraham
Update use of CPack components and add install targets
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2012-08-31
Mark Abraham
Improved pdb2gmx output
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2012-08-30
Roland Schulz
Fixes too many backup files for *.nroff files
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2012-08-29
Berk Hess
bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
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2012-08-28
Mark Abraham
Document correct comm_mode option
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2012-08-23
Sander Pronk
Newer version of thread_mpi, with various fixes, includ...
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2012-08-23
Sander Pronk
Fixed segfault with FE code for older tpr files.
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2012-08-22
Bogdan Iorga
Added PGLU entry in aminoacids.n.tdb for OPLS-AA.
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2012-08-20
Christoph Junghans
Merge "Fixing of things associated with aminoacid.rtp...
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2012-08-20
Christoph Junghans
Merge "Clean up some variable naming for eigensolving...
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2012-08-20
Christoph Junghans
Merge "Fix coordinate is zero check in gmxcheck" into...
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2012-08-20
Christoph Junghans
Merge "Explicitly noted an issue with use of genbox...
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2012-08-18
Roland Schulz
Merge "fix AdResS and long-range electrostatics warning...
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2012-08-16
Roland Schulz
Fix coordinate is zero check in gmxcheck
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2012-08-16
David van der...
Optional computation of fluct. props in g_energy. Fixes...
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2012-08-14
Mark Abraham
Explicitly noted an issue with use of genbox -maxsol
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2012-08-14
Mark Abraham
Don't silently accept genbox -nmol without -ci
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2012-08-13
Christoph Junghans
fix AdResS and long-range electrostatics warning
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2012-08-11
Mark Abraham
Clean up some variable naming for eigensolving
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2012-08-11
Roland Schulz
Make GCC OpenMP libraries static if GMX_PREFER_STATIC_O...
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2012-08-11
Roland Schulz
Guarantee OpenMP flags for linker and make them user...
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2012-08-11
Mark Abraham
Fixing of things associated with aminoacid.rtp header
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2012-08-10
Mark Abraham
Added TIP4P back into CHARMM27
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2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
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2012-08-07
Christoph Junghans
Merge "fixed incorrect TPI results with dynamic box...
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2012-08-07
Carsten Kutzner
Fixed essential dynamics / flooding group PBC serial
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2012-08-06
Berk Hess
fixed incorrect TPI results with dynamic box
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2012-08-06
Christoph Junghans
Merge "Added comment in get_structure about which struc...
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2012-08-06
Carsten Kutzner
Fixed calculation of projection for STAR and/or SORI
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2012-08-06
Carsten Kutzner
Added comment in get_structure about which structures...
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2012-08-05
Roland Schulz
Remove share/tutor
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2012-08-04
Roland Schulz
Merge "Fixed segv in essential dynamics module" into...
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2012-08-03
Carsten Kutzner
Fixed segv in essential dynamics module
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2012-08-03
Roland Schulz
Fix overlapping memcpy
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2012-08-02
Christoph Junghans
Add note about SD integrator and t-coupling
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2012-08-01
Roland Schulz
Fix use after free memory error with adress
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2012-07-31
Michael Shirts
Added a check for efep that was missing.
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2012-07-31
Christoph Junghans
Merge "Clarified reasons for termination of EM" into...
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2012-07-30
Mark Abraham
Clarified reasons for termination of EM
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2012-07-29
Michael Shirts
Fix in when to call the constraints for andersen.
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2012-07-29
Roland Schulz
Fix Segfaults in Genion
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2012-07-26
Roland Schulz
Fix that VMD version check was performed for binary...
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2012-07-25
Roland Schulz
Merge "cmake: allow switch between single and double...
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2012-07-25
Roland Schulz
Merge "fix a segfault in sse_mask_init" into release-4-6
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2012-07-24
Roland Schulz
Fix installation rules for man pages: don't install...
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2012-07-24
Roland Schulz
Add default root folder to cpack archives
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2012-07-24
Mark Abraham
Clean up of environment variables
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2012-07-19
Christoph Junghans
cmake: allow switch between single and double
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