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
2014-06-28
Teemu Murtola
Remove overeager selection index group check
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Roland Schulz
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Erik Lindahl
Always set b-state posres, even if identical to a-state
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Erik Lindahl
Update g_density to handle bilayers better
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Erik Lindahl
Fix LJPME Lorentz-Berthelot combination rules
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Rossen Apostolov
Changed linking order to make Extrae work.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Erik Lindahl
Improve PDB I/O (keep occupancy, b-factor, element)
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Carsten Kutzner
Remove obsolete pull-geometry option 'position' from...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Roland Schulz
Fix Phi Platform file for MPI
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Erik Lindahl
Avoid warnings about coupling when free_energy=no
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Rossen Apostolov
Added information about dihedral restraints.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-27
Rossen Apostolov
Remove install_manifest.txt during make clean.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-26
Roland Schulz
Fix Visual Studio Project build
commit
|
commitdiff
|
tree
|
snapshot
2014-06-26
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-06-26
Roland Schulz
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-06-26
Roland Schulz
Fix MacOSX rpath
commit
|
commitdiff
|
tree
|
snapshot
2014-06-25
Erik Lindahl
Updated Amber GBSA parameters
commit
|
commitdiff
|
tree
|
snapshot
2014-06-25
Erik Lindahl
Make source compile under Linux X32 ABI
commit
|
commitdiff
|
tree
|
snapshot
2014-06-25
Erik Lindahl
Make it harder for compiler to optimize away SIMD CMake...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-25
David van der...
Added check for domain decomposition and shells.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Mark Abraham
Manual fixes
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
David van der...
Added check in grompp for shells and inputrec issues.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Erik Lindahl
Fixed GROMOS assignment of PRO-NH terminus torsions
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Erik Lindahl
Added multisimulation info to log/output
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
commit
|
commitdiff
|
tree
|
snapshot
2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continu...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Rossen Apostolov
Added tip5p to the list of watermodels in some FF.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Detect non-fatal warnings when trying CFlags for source
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
commit
|
commitdiff
|
tree
|
snapshot
2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
commit
|
commitdiff
|
tree
|
snapshot
2014-06-22
David van der...
Implemented fatal error for nstcalcenergy!=1 with shells.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-22
Rossen Apostolov
More clear message for undefined pullgroups.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
commit
|
commitdiff
|
tree
|
snapshot
2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
commit
|
commitdiff
|
tree
|
snapshot
2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
commit
|
commitdiff
|
tree
|
snapshot
2014-06-20
Rossen Apostolov
Fixed typo in oplsaa ASPH charges.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-20
Roland Schulz
Fix that seeking was wrong if frame time was modified
commit
|
commitdiff
|
tree
|
snapshot
2014-06-20
Rossen Apostolov
Removed unused parameters and cleanup of inputrec.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-20
Berk Hess
Fixed shells with particle decomposition
commit
|
commitdiff
|
tree
|
snapshot
2014-06-19
Roland Schulz
Fix ref error in constraint pull code
commit
|
commitdiff
|
tree
|
snapshot
2014-06-19
Rossen Apostolov
Small typos in surface tension description.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-19
Roland Schulz
Disable maybe-uninitialized warning
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Roland Schulz
Add ASAN build configuration
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Rossen Apostolov
Added reference to cmap in pdb2gmx.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Berk Hess
Fixed sign error in posres dvdl
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Erik Lindahl
Disabled replica exchange when T not in order
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Berk Hess
Updated mdrun -npme documentation
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Rossen Apostolov
Small changes in appendix A of the manual.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
commit
|
commitdiff
|
tree
|
snapshot
2014-06-14
Rossen Apostolov
Added tip5pe water model to oplsa.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Berk Hess
Changed appending file name error message
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
David van der...
Fix memory-usage error in g_chi
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Roland Schulz
Make nbnxn template and generated files match
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Erik Lindahl
Force g_bond to use structure file
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Berk Hess
Made shells work with the Verlet scheme
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Rossen Apostolov
Cleanup environment variables.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Added dummy mass for charmm TYR aromatic vsites
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Berk Hess
Fixed perturbed wall interactions
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Always write output from genion
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Rossen Apostolov
Mapped HIS1 to HSD in charmm27.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Berk Hess
Made repl_ex time step more readable
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
commit
|
commitdiff
|
tree
|
snapshot
2014-06-10
Rossen Apostolov
Print in higher precision repl_ex timestep.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
commit
|
commitdiff
|
tree
|
snapshot
2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Rossen Apostolov
Install libraries in correct directories on multiarch...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Erik Lindahl
Fixed the output format of g_principal
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Rossen Apostolov
Fixed typo in description of conversion factors.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
commit
|
commitdiff
|
tree
|
snapshot
2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
commit
|
commitdiff
|
tree
|
snapshot
2014-06-06
Mark Abraham
Merge release-4-6 into release-5-0
commit
|
commitdiff
|
tree
|
snapshot
2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
commit
|
commitdiff
|
tree
|
snapshot
2014-06-05
Mark Abraham
New quotes
commit
|
commitdiff
|
tree
|
snapshot
2014-06-04
Rossen Apostolov
Updated C-/N-terminal partial charges in Amber03.ff.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
commit
|
commitdiff
|
tree
|
snapshot
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
commit
|
commitdiff
|
tree
|
snapshot
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
commit
|
commitdiff
|
tree
|
snapshot
2014-06-01
Szilárd Páll
Add quote on the kT-kj/mol conversion factor
commit
|
commitdiff
|
tree
|
snapshot
next