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alexxy/gromacs.git
2010-08-23
Rossen Apostolov
Fixed a typo about non-existing macro in OpenMM
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2010-08-20
Sander Pronk
Added support for new mdp options controlling free...
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2010-08-20
Berk Hess
added function do_cpte_n_reals to checkpoint.c
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2010-08-20
Berk Hess
fixed automated DD/PME grid decomposition choice which...
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2010-08-20
Berk Hess
disabled optimized IBM BlueGene converts2ints macro...
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2010-08-20
Berk Hess
increased tpx_generation which should have been done...
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2010-08-20
Berk Hess
eneconv now copies the new delta_t entry
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2010-08-20
Berk Hess
added dt to energy file frames
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2010-08-20
Berk Hess
added free and some comment to deprecated close_trj
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2010-08-20
Berk Hess
fixed segv's in g_anaeig
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2010-08-19
David van der...
Fixes more misery in function skipstr, where pointers...
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2010-08-19
David van der...
Added two missing include files. Fixed horrible coding...
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2010-08-19
Sander Pronk
Fixed get_libdir() PATH search.
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2010-08-19
Rossen Apostolov
Enable the Reference platform for OpenMM.
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2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple worki...
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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
Erik Lindahl
Updated GB SSE2 kernels, testing in progress now...
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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
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Erik Lindahl
Modified atom order in Amber nucleotide improper torsio...
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2010-08-18
Erik Lindahl
Modified improper torsion atom order in Amber TRP resid...
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2010-08-18
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Rossen Apostolov
Fixed the execution order in OpenMM so that the generat...
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2010-08-18
Sander Pronk
Cmake tests for SIGUSR1
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2010-08-18
Rossen Apostolov
Preserve the .pl extentions to scripts.
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2010-08-18
Christoph Junghans
cmake: do not suffix scripts
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2010-08-18
Christoph Junghans
cmake: add so version to libs
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2010-08-18
Christoph Junghans
cmake: make demux.pl and xplor2gmx.pl being installed...
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2010-08-18
Christoph Junghans
port lib suffixes to cmake
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2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Erik Lindahl
Fix to write GB and surface energy to separate terms...
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2010-08-18
Berk Hess
reduced the warning limit for Berendsen T-coupling...
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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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2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
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2010-08-18
Berk Hess
added some comment to group grompp assignment options
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2010-08-18
Berk Hess
added group comparison to gmxcheck and print groups...
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2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Erik Lindahl
Enabled double precision all-vs-all kernels. Tested...
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2010-08-18
Berk Hess
fixed possible pathe string buffer overflow in get_libdir
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2010-08-18
Erik Lindahl
Fixed simple typo in last commit
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2010-08-18
Erik Lindahl
Fixed previous nasm-segv bug for intel-syntax SSE in...
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2010-08-17
Erik Lindahl
Fixed 64-bit bug in SSE assembly (only visible with...
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2010-08-17
Erik Lindahl
Worked around an internal compiler error for MSVC when...
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2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-17
Erik Lindahl
Deprecated -ins option to g_hbond since nobody seems...
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2010-08-17
Sander Pronk
Fixed thread_mpi inline assembly issue and non-optimize...
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2010-08-17
Sander Pronk
fsync fix for FAH core.
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2010-08-17
Erik Lindahl
Copied all-vs-all change from x86-64 to ia32 kernels too
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2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-17
Erik Lindahl
Fixed potential error in coulomb energy, and maybe...
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2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-17
Christoph Junghans
store custom GMX defines in pkgconfig files for cmake
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2010-08-17
Christoph Junghans
fixed some out of srcdir build issue with cmake and...
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2010-08-17
Christoph Junghans
store custom GMX defines in pkgconfig files for autotools
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2010-08-17
Christoph Junghans
split libs in Template.mak
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2010-08-17
Christoph Junghans
make cmake install a CMakeLists.txt for the template...
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2010-08-17
Berk Hess
added function rescale_velocities
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2010-08-17
Roland Schulz
Use always DIR_SEPARATOR
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2010-08-17
Roland Schulz
Fix two Windows futil bugs:
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2010-08-17
Roland Schulz
fixed spelling mistake introduced by 303d4543
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2010-08-16
Rossen Apostolov
Removed the nb_kernel4xx_intel_syntax.c entries from...
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2010-08-16
Rossen Apostolov
Added support for improper dihedrals needed for CHARMM...
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2010-08-16
Berk Hess
gmx_rmpbc now guesses ePBC again for each frame
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2010-08-16
Berk Hess
gmx_rmpbc gets natoms passed again, without natoms...
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2010-08-16
Berk Hess
put omp pragma's in fft5d.c between ifdef's
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2010-08-16
Sander Pronk
Fixed xdr3dfcoord thread safety issues.
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2010-08-16
Sander Pronk
Moved the OS-dependent part of gmx_fio_fsync() to futil.c
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2010-08-16
Berk Hess
added openmp pragma's for the fft5d transpose routines
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2010-08-16
Berk Hess
fixed mdrun writes tpidist.xvg on all nodes
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2010-08-16
Berk Hess
fixed segv in mdrun with replica exchange
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2010-08-16
Berk Hess
fixed fatal error in mdrun file appending with -multi...
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2010-08-14
Sander Pronk
Fixed an issue with gmx_copy_file that would allow...
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2010-08-13
Teemu Murtola
Cosmetic fixes for selection parsing.
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2010-08-13
Michael Shirts
Trying to get vscale working with vv.
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2010-08-13
Teemu Murtola
Fixed CMake build with CMake 2.6.2.
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2010-08-13
Berk Hess
gmxcheck now prints rmsd's as %g iso %f
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2010-08-13
Berk Hess
moved full precision real format definition to simple.h
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2010-08-13
hess
fixed apme bug that caused slightly incorrect results...
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2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-12
Erik Lindahl
Added double precision SSE2 generalized born kernels...
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2010-08-12
Berk Hess
reverted the last, non-cosmetic change to pme.c
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2010-08-12
Berk Hess
minor cosmetic changes in pme.c
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2010-08-12
Rossen Apostolov
OpenMM: added support for AmberFF proper/improper torsi...
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2010-08-12
Berk Hess
made the pdb2gmx occupancy warning more obvious
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2010-08-12
Berk Hess
fixed incorrect pdb2gmx output with multiple (altloc...
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2010-08-12
Erik Lindahl
Added ia32 all-vs-all kernels
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2010-08-12
Erik Lindahl
Updated autoconf to work with renamed SSE2 x86-64 asm...
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2010-08-12
Erik Lindahl
Renamed SSE2 x86-64 asm test file to be consistent...
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2010-08-12
Erik Lindahl
Fixed typo to detect both x86_64->i386 and i386->x86_64...
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2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-12
Erik Lindahl
Fixed a naming error introduced yesterday in 32bit...
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2010-08-12
Erik Lindahl
Fixed compiler errors for MSVC inline intrinsics and...
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2010-08-12
Erik Lindahl
Fixed checkpoint problem in 32 bits. We should always...
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2010-08-12
Rossen Apostolov
Fixed a reverted version string in configure.ac
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2010-08-12
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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