biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
Erik Lindahl
Added missing header include
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
hess
turned on pdb2gmx Amber rtp renaming for pdb input...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
hess
fixed pdb2gmx not automatically changing termini rtp...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
David van der...
Made genrestr -constr to produce constraints of type...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
Erik Lindahl
Made sure all source files have some copyright header...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
Mark Abraham
Fixed leak from unclosed directory handles when pdb2gmx...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-25
Mark Abraham
Made pdb2gmx be slightly more helpful when using AMBER...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Erik Lindahl
Re-added openmm paper
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Erik Lindahl
Updated intel syntax x86-64 asm files to also support...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
hess
pdb2gmx can now rename terminal rtp entries with rtp...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
hess
added Amber terminal His rtp names to residuetypes.dat
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Sander Pronk
Another try with xlc/ppc atomics..
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Berk Hess
fixed pdb2gmx using start name iso end name for C-terminus
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Berk Hess
fixed bug in search_rtp introduced in previous commit
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Berk Hess
updated gmx_membed.c for a VV update
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
Berk Hess
fixed pdb2gmx behavior for nearly matching residue...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
hess
renamed oplsaa HISA to HISD and HISB to HISE in all...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
hess
fixed too permissive check for pdb2gmx warning about...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-24
hess
reenabled the pdb2gmx force field sorting
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Sander Pronk
Modified memory barrier on ppc/xlc.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Sander Pronk
Enabled gcc atomic intrinsics for gcc on ppc.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Sander Pronk
More xlc ppc changes to thread_mpi
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Christoph Junghans
fixed 2 typos in headers
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Rossen Apostolov
Fixed a typo about non-existing macro in OpenMM
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Christoph Junghans
Fixed threads flags in pc files for autotools
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Berk Hess
removed the pdb2gmx -cwd option and updated the pdb2gmx...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Berk Hess
pdb2gmx now prints the force field dir before the selec...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Mark Abraham
Two spelling fixes in comment and output
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Pär Bjelkmar
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Pär Bjelkmar
Added CT3 termini and minor edit in doc file.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Berk Hess
fixed mpi hang/crash with separate pme nodes and dd...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-23
Sander Pronk
Completely removed all occurrences of 'inline' for...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed uninitialized variable error in GB kernel with...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed an unsigned/signed integer comparison
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed two more instances of strcasecmp->gmx_strcasecmp
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Copied SSE intrinsics kernels from x86-64 to ia32
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Replaced all occurences of str(n)casecmp with gmx_str...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed stupid mistake where a statement was placed befor...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Replaced testing of git version with testing for features
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed naming problems for double precision Fortran...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Fixed a typo in futil.h
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Cleaned up all installed headers to remove strict depen...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Removed some unnecessary #ifdefs from string2.h; all...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
David van der...
Fixed bug 417.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-22
Erik Lindahl
Amber force fields now pass validation. Beta status...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Added F77 kernel setup headers
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed synchronization counter update for f77 kernels
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed a bug for GB OBC born radius calculation in SSE2...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed an uninitialized variable bug
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed a minor bug that caused Fortran builds to fail...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Dont write nonpolar surface energy to energy file if...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed so Fortran kernels work again
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Upgraded to latest autoconf platform detection scripts
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Fixed a chain rule error in double prec. SSE2 GB for...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-21
Erik Lindahl
Double precision SSE2 kernels for Generalized Born...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Sander Pronk
Added support for new mdp options controlling free...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
added function do_cpte_n_reals to checkpoint.c
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
fixed automated DD/PME grid decomposition choice which...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
disabled optimized IBM BlueGene converts2ints macro...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
increased tpx_generation which should have been done...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
eneconv now copies the new delta_t entry
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
added dt to energy file frames
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
added free and some comment to deprecated close_trj
commit
|
commitdiff
|
tree
|
snapshot
2010-08-20
Berk Hess
fixed segv's in g_anaeig
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
David van der...
Fixes more misery in function skipstr, where pointers...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
David van der...
Added two missing include files. Fixed horrible coding...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Sander Pronk
Fixed get_libdir() PATH search.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Rossen Apostolov
Enable the Reference platform for OpenMM.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Additional fixes to the nsttcouple and nstpcouple worki...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Additional changes for setting nsttcouple
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Fix for readir.c so that nstpcouple and nsttcouple...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Fixed bug with md-vv and with v-rescale
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Proposed fix for v-rescale and berendsen for velocity...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-19
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Updated GB SSE2 kernels, testing in progress now...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Modified atom order in Amber nucleotide improper torsio...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Modified improper torsion atom order in Amber TRP resid...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Rossen Apostolov
Fixed the execution order in OpenMM so that the generat...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Sander Pronk
Cmake tests for SIGUSR1
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Rossen Apostolov
Preserve the .pl extentions to scripts.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Christoph Junghans
cmake: do not suffix scripts
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Christoph Junghans
cmake: add so version to libs
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Christoph Junghans
cmake: make demux.pl and xplor2gmx.pl being installed...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Christoph Junghans
port lib suffixes to cmake
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Erik Lindahl
Fix to write GB and surface energy to separate terms...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Berk Hess
reduced the warning limit for Berendsen T-coupling...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Michael Shirts
Changed the way energy conservation bookeeping is done.
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
commit
|
commitdiff
|
tree
|
snapshot
2010-08-18
Berk Hess
added some comment to group grompp assignment options
commit
|
commitdiff
|
tree
|
snapshot
next