| 2010-08-02 |
Erik Lindahl | Temporarily disabled double precision SSE2 generalized...
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commit | commitdiff | tree |
| 2010-08-02 |
Erik Lindahl | Fixed error in (unused) SSE2 double precision inline...
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commit | commitdiff | tree |
| 2010-08-01 |
Erik Lindahl | Modified index processing to reinstate residue-splitting...
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commit | commitdiff | tree |
| 2010-08-01 |
Erik Lindahl | Added ion classes to residuetypes.dat
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Replaced non-thread-safe calls to ctime() with our...
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Added portable gmx_ctime_r() to enable replacement...
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Replaced localtime with localtime_r() on unix and localtime_...
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Replaced readdir() with readdir_r() to avoid future...
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-30 |
Erik Lindahl | Ported x86-64 single precision SSE2 all-vs-all patch...
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Commented out calls to double prec. SSE2 all-vs-all...
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Worked around cross-inclusion problem between grompp...
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Removed deprecated nsb.h header
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Changed index group analysis to only create water_and_ions...
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Added residuedefinitions for water, and introduced...
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Reverted incorrect Makefile edit earlier today
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-29 |
Erik Lindahl | Improved chain separation detection for pdb2gmx, and...
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commit | commitdiff | tree |
| 2010-07-27 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-27 |
Erik Lindahl | Added missing double prec. SSE2 header file
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commit | commitdiff | tree |
| 2010-07-27 |
Erik Lindahl | Temporarily disabled a new pdb2gmx option
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commit | commitdiff | tree |
| 2010-07-27 |
Erik Lindahl | Modified PDB io code to merely store the chain _identifier_...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Added lots of missing cmakedefines to config.h.cmakein
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Added lots of header cmakedefines to config.h.cmakein...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Added NME to the list of amino acid names
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | pdb2gmx now applies termini to the first/last residues...
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| 2010-07-26 |
Erik Lindahl | Added gbsa.itp to Makefile.am in all amber force fields...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Changed to non-prefixed default RNA residue names in...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Changed to non-prefixed default RNA residue names in...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Added files in preparation of double-precision AllvsAll...
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commit | commitdiff | tree |
| 2010-07-26 |
Erik Lindahl | Added gbsa parameters to Amber force fields
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Resolved merge conflict
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Fixed bug for small systems in all-vs-all kernels,...
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Added DNA/RNA residue translation tables for charmm27
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Enforce rule about matching rtp and tdb names to non...
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Added autoconf and cmake checks to make the restrict...
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commit | commitdiff | tree |
| 2010-07-25 |
Erik Lindahl | Added a POSIX/Windows portable way to scan directories...
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commit | commitdiff | tree |
| 2010-07-24 |
Erik Lindahl | Second batch of file modifications to enable Amber...
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commit | commitdiff | tree |
| 2010-07-24 |
Erik Lindahl | pdb2gmx changes to support protein/DNA/RNA mixtures...
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commit | commitdiff | tree |
| 2010-07-23 |
Erik Lindahl | Remove proper torsions with zero force constant at...
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commit | commitdiff | tree |
| 2010-07-23 |
Erik Lindahl | Removed scratch files from amber99
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commit | commitdiff | tree |
| 2010-07-21 |
Erik Lindahl | Fixed bugs that caused type-4 impropers (same form...
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commit | commitdiff | tree |
| 2010-07-21 |
Erik Lindahl | Changes to enable Amber99
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commit | commitdiff | tree |
| 2010-06-23 |
Erik Lindahl | Added gcc41 check
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commit | commitdiff | tree |
| 2009-12-16 |
Erik Lindahl | Manual application of patch 5c076c352b4c8a43b52ab441691932ef...
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commit | commitdiff | tree |
| 2009-12-16 |
Erik Lindahl | Merge branch 'release-4-0-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2009-12-16 |
Erik Lindahl | Removed default nice-19 behavior from mdrun even on...
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commit | commitdiff | tree |
| 2009-12-12 |
Erik Lindahl | Replaced acos-based method for calculating angles between...
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commit | commitdiff | tree |
| 2009-12-11 |
Erik Lindahl | Fixed signed/unsigned comparison mismatch in scanner...
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commit | commitdiff | tree |
| 2009-12-11 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-12-11 |
Erik Lindahl | Fixed errors in vmdio.c when compiled with MSVC8, 64bit
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commit | commitdiff | tree |
| 2009-12-06 |
Erik Lindahl | Version bump to 4.0.7
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commit | commitdiff | tree |
| 2009-12-06 |
Erik Lindahl | Added check for 3dnow that was removed when merging...
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commit | commitdiff | tree |
| 2009-12-06 |
Erik Lindahl | Merge branch 'release-4-0-patches' of git.gromacs.org...
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commit | commitdiff | tree |
| 2009-12-06 |
Erik Lindahl | Fixes (apple 64bit, charmm removal) to get gromacs...
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commit | commitdiff | tree |
| 2009-12-06 |
Erik Lindahl | Added auto-detection for 64bit support on macs
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commit | commitdiff | tree |
| 2009-12-04 |
Erik Lindahl | typo in name for gmx_mm_castsi128_ps()
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commit | commitdiff | tree |
| 2009-12-04 |
Erik Lindahl | Fixed gromacs wrapper fot _mm_castsi128_ps intrinsic...
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commit | commitdiff | tree |
| 2009-12-03 |
Erik Lindahl | Committed all-angle-constraint fix from Peter Eastman...
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commit | commitdiff | tree |
| 2009-12-03 |
Erik Lindahl | Committed all-angle-constraint fix from Peter Eastman...
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commit | commitdiff | tree |
| 2009-12-03 |
Erik Lindahl | Enabled separate PME nodes(threads) with thread-mpi...
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commit | commitdiff | tree |
| 2009-12-02 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-12-02 |
Erik Lindahl | Fixed mutex deadlock in gmx_fseek
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commit | commitdiff | tree |
| 2009-11-30 |
Erik Lindahl | removed debug print-statement
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commit | commitdiff | tree |
| 2009-11-30 |
Erik Lindahl | Added FFT code from Roland
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commit | commitdiff | tree |
| 2009-11-30 |
Erik Lindahl | Inital 2D PME decomposition changes
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commit | commitdiff | tree |
| 2009-10-21 |
Erik Lindahl | Removed charmm FF temporarily, to avoid people using...
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commit | commitdiff | tree |
| 2009-10-21 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-10-21 |
Erik Lindahl | Removed charmm files from git for now, since it wont...
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commit | commitdiff | tree |
| 2009-10-08 |
Erik Lindahl | Fixed MSVC build errors
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commit | commitdiff | tree |
| 2009-10-08 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-10-08 |
Erik Lindahl | Updated SSE2 intrinsics in preparation for new kernels.
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commit | commitdiff | tree |
| 2009-10-07 |
Erik Lindahl | Fixed memory leaks in surface code
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commit | commitdiff | tree |
| 2009-10-06 |
Erik Lindahl | Removed extra copy of all-vs-all kernels that was picked...
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commit | commitdiff | tree |
| 2009-10-05 |
Erik Lindahl | Moved static variables in pme.c into gmx_pme_t structure...
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Added auto-detection for 64bit support on macs
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Enabled file truncation on windows
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Fixed non-portable POSIX routines to work under windows
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Fixed more headers for MSVC cmake builds
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Fixed header for cmake sse2 allvsall kernels
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Added dummy variables to avoid warnings about empty...
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Disabled prestepping in gmx_tune_pme, since it relies...
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commit | commitdiff | tree |
| 2009-09-27 |
Erik Lindahl | Added files to re-enable cmake builds with all-vs-all...
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commit | commitdiff | tree |
| 2009-09-25 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-09-25 |
Erik Lindahl | Fixed invsqrt->gmx_invsqrt for a single routine
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commit | commitdiff | tree |
| 2009-09-09 |
Erik Lindahl | Fixed SSE3 instruction warning
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commit | commitdiff | tree |
| 2009-09-09 |
Erik Lindahl | Fix for double precision SSE2 code with genborn (compile...
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commit | commitdiff | tree |
| 2009-09-09 |
Erik Lindahl | Merge branch 'master' of git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-09-09 |
Erik Lindahl | New all-vs-all loops and working SSE gb kernels+radii...
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commit | commitdiff | tree |
| 2009-08-31 |
Erik Lindahl | Merge branch 'master' of git@git.gromacs.org:gromacs
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commit | commitdiff | tree |
| 2009-08-31 |
Erik Lindahl | Changes to have GB detect 1-2,1-3,1-4 params from exclusions
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commit | commitdiff | tree |
| 2009-08-30 |
Erik Lindahl | Initial all-vs-all kernels. Single precision SSE working.
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