| 2012-02-20 |
Berk Hess | changed default epsilon-rf value to 0
|
commit | commitdiff | tree |
| 2012-02-10 |
Berk Hess | fixed gmxcheck segv with tpr files without AdResS
|
commit | commitdiff | tree |
| 2012-02-02 |
Berk Hess | Improved the accuracy of the sd1 integrator
|
commit | commitdiff | tree |
| 2011-11-27 |
Berk Hess | fixed pull constraint periodicity consistency check...
|
commit | commitdiff | tree |
| 2011-11-15 |
Berk Hess | fixed dd load print frequency with nsteps=-1, fixes...
|
commit | commitdiff | tree |
| 2011-10-13 |
Berk Hess | fixed pull constraining doing nothing, fixes #825
|
commit | commitdiff | tree |
| 2011-10-06 |
Berk Hess | fixed segv in parallel replica exchange
|
commit | commitdiff | tree |
| 2011-09-19 |
Berk Hess | added grompp check for posres+pcoupl+refcoord_scaling=no
|
commit | commitdiff | tree |
| 2011-09-15 |
Berk Hess | mdrun -multi -cpi now checks if simulations parts are...
|
commit | commitdiff | tree |
| 2011-09-13 |
Berk Hess | fixed grompp issue with decoupling and virtual sites
|
commit | commitdiff | tree |
| 2011-09-05 |
Berk Hess | made allocation for LINCS with particle decomposition...
|
commit | commitdiff | tree |
| 2011-08-29 |
Berk Hess | fixed incorrect pV term in the energy file
|
commit | commitdiff | tree |
| 2011-08-22 |
Berk Hess | fixed operation on closed file structure in gmx_rmsdist...
|
commit | commitdiff | tree |
| 2011-08-22 |
Berk Hess | fixed possible infinite loop when reading atom types...
|
commit | commitdiff | tree |
| 2011-08-15 |
Berk Hess | fixed incorrect pointer assignment in g_protonate
|
commit | commitdiff | tree |
| 2011-08-12 |
Berk Hess | implemented full exclusion support for the charge-group...
|
commit | commitdiff | tree |
| 2011-08-10 |
Berk Hess | removed npmenodes mismatch warning in read_checkpoint...
|
commit | commitdiff | tree |
| 2011-08-10 |
Berk Hess | removed fatal_error for prime number of nodes when...
|
commit | commitdiff | tree |
| 2011-08-02 |
Berk Hess | made trjconv -novel work again, fixes #722
|
commit | commitdiff | tree |
| 2011-07-13 |
Berk Hess | fixed div by 0 in compute_io, fixes #778
|
commit | commitdiff | tree |
| 2011-06-23 |
Berk Hess | tpbconv can now read cpt files, fixes #741
|
commit | commitdiff | tree |
| 2011-06-22 |
Berk Hess | fixed convergence of multiple pull constraints
|
commit | commitdiff | tree |
| 2011-06-10 |
Berk Hess | fixed grompp enx Nose-Hoover Xi reading, fixes #759
|
commit | commitdiff | tree |
| 2011-06-09 |
Berk Hess | fixed dirrent_t memory allocation issue on Solaris...
|
commit | commitdiff | tree |
| 2011-05-17 |
Berk Hess | fixed minor memory leak with particle decomposition...
|
commit | commitdiff | tree |
| 2011-05-12 |
Berk Hess | removed memory allocation/free during constraining
|
commit | commitdiff | tree |
| 2011-04-21 |
Berk Hess | removed an natoms*natoms double loop in index.c
|
commit | commitdiff | tree |
| 2011-03-31 |
Berk Hess | fixed genbox -ci only filling part of triclinic boxes
|
commit | commitdiff | tree |
| 2011-03-22 |
Berk Hess | fixed replica exchange quantity consistency check
|
commit | commitdiff | tree |
| 2011-03-14 |
Berk Hess | fixed bd with bd_fric>0 making all coordinates 0
|
commit | commitdiff | tree |
| 2011-03-14 |
Berk Hess | fixed precision of g_traj -com for large groups
|
commit | commitdiff | tree |
| 2011-03-11 |
Berk Hess | add pdb2gmx check for multiple .ff directories
|
commit | commitdiff | tree |
| 2011-03-11 |
Berk Hess | fixed memory error in element setting in pdbio
|
commit | commitdiff | tree |
| 2011-03-11 |
Berk Hess | added histidine names for gen_vsite, fixes 706
|
commit | commitdiff | tree |
| 2011-03-07 |
Berk Hess | removed global #atoms allocation for empty DD cells
|
commit | commitdiff | tree |
| 2011-03-07 |
Berk Hess | removed a global #atoms alloc in mdrun initialization
|
commit | commitdiff | tree |
| 2011-03-03 |
Berk Hess | made the g_density accumulation double precision
|
commit | commitdiff | tree |
| 2011-02-24 |
Berk Hess | also renamed options to g_options in Makefile.am
|
commit | commitdiff | tree |
| 2011-02-24 |
Berk Hess | added missing density factor to cosaccel 1/viscosity...
|
commit | commitdiff | tree |
| 2011-02-24 |
Berk Hess | pdb model numbers now start at 1
|
commit | commitdiff | tree |
| 2011-02-23 |
Berk Hess | fixed incorrect virial and pressure averages
|
commit | commitdiff | tree |
| 2011-02-21 |
Berk Hess | added support for harmonic potential (bond type 7)...
|
commit | commitdiff | tree |
| 2011-02-21 |
Berk Hess | made maximum load balancing tunable with env.var. GMX_DLB_MAX
|
commit | commitdiff | tree |
| 2011-02-20 |
Berk Hess | fixed dynamic load balancing inactive with -gcom and...
|
commit | commitdiff | tree |
| 2011-02-20 |
Berk Hess | added some debug prints to gmxcpp.c
|
commit | commitdiff | tree |
| 2011-01-17 |
Berk Hess | fixed incorrect parameter declarations in gmx_fft_fftw2.c
|
commit | commitdiff | tree |
| 2011-01-10 |
Berk Hess | fixed zero viscosity energy/log file output with cos_acceler...
|
commit | commitdiff | tree |
| 2011-01-04 |
Berk Hess | fixed grompp looking for include files in double relative...
|
commit | commitdiff | tree |
| 2010-12-22 |
Berk Hess | removed incorrect citation print of Engin2010 for pull...
|
commit | commitdiff | tree |
| 2010-12-21 |
Berk Hess | pme.c work-around for MPI fatal error in pme with partticle...
|
commit | commitdiff | tree |
| 2010-12-16 |
Berk Hess | fixed incorrect LJ table in mdrun with reppow!=12
|
commit | commitdiff | tree |
| 2010-12-16 |
Berk Hess | removed editconf warning on box distance with -bt
|
commit | commitdiff | tree |
| 2010-12-13 |
Berk Hess | fixed tpbconv time options leading to negative nsteps...
|
commit | commitdiff | tree |
| 2010-11-24 |
Berk Hess | fixed segv in grompp due to gmxcpp not checking for...
|
commit | commitdiff | tree |
| 2010-11-09 |
Berk Hess | added -resnr option to editconf
|
commit | commitdiff | tree |
| 2010-11-09 |
Berk Hess | fixed compiler warning in pdb2gmx.c
|
commit | commitdiff | tree |
| 2010-11-05 |
Berk Hess | pdb2gmx now puts atoms with cgnr=-1 in separate charge...
|
commit | commitdiff | tree |
| 2010-11-04 |
Berk Hess | Fixed md.log being opened twice when appending, which...
|
commit | commitdiff | tree |
| 2010-11-02 |
Berk Hess | fixed incorrect print in fatal error on charge group...
|
commit | commitdiff | tree |
| 2010-11-02 |
Berk Hess | proper defined of MAX_CHARGEGROUP_SIZE=32 in a single...
|
commit | commitdiff | tree |
| 2010-10-28 |
Berk Hess | added HEM to HEME renaming for Gromos and Charmm ff's
|
commit | commitdiff | tree |
| 2010-10-28 |
Berk Hess | fixed pdb2gmx chain merging bug (bugzilla 544)
|
commit | commitdiff | tree |
| 2010-10-26 |
Berk Hess | fixed cycle print type cast issue on certain platforms...
|
commit | commitdiff | tree |
| 2010-10-21 |
Berk Hess | clarified make_ndx error message
|
commit | commitdiff | tree |
| 2010-10-19 |
Berk Hess | changed enxio warning into fatal errors by default...
|
commit | commitdiff | tree |
| 2010-10-18 |
Berk Hess | fixed atom type name case for methanol.itp in gromos43a1.ff
|
commit | commitdiff | tree |
| 2010-10-18 |
Berk Hess | fixed possible overflow of unused variable in lincs
|
commit | commitdiff | tree |
| 2010-10-18 |
Berk Hess | added checks for rare events that would make variables...
|
commit | commitdiff | tree |
| 2010-10-15 |
Berk Hess | more fixes for TPI with PME, now really fixed bugzilla 590
|
commit | commitdiff | tree |
| 2010-10-13 |
Berk Hess | fixed g_velacc -m not automatically using -s
|
commit | commitdiff | tree |
| 2010-10-12 |
Berk Hess | added note to g_density for using g_energy for normal...
|
commit | commitdiff | tree |
| 2010-10-12 |
Berk Hess | fixed incorrect dispersion correction for TPI with...
|
commit | commitdiff | tree |
| 2010-10-08 |
Berk Hess | fixed typo in checkpoint warning
|
commit | commitdiff | tree |
| 2010-10-08 |
Berk Hess | made combination of tpi and pme work again in parallel
|
commit | commitdiff | tree |
| 2010-10-08 |
Berk Hess | fixed combination of tpic with pme, pme mesh energy...
|
commit | commitdiff | tree |
| 2010-10-05 |
Berk Hess | made grompp mdp input file non-optional, fixes bugzilla 577
|
commit | commitdiff | tree |
| 2010-10-05 |
Berk Hess | added fail-safe check for OpenMM with double precision
|
commit | commitdiff | tree |
| 2010-10-05 |
Berk Hess | renamed mdp setting Ace-approx to Ace-approximation
|
commit | commitdiff | tree |
| 2010-10-05 |
Berk Hess | fixed completely incorrect pressure scaling with nstlist...
|
commit | commitdiff | tree |
| 2010-09-30 |
Berk Hess | changed the grompp charge group radii to always check...
|
commit | commitdiff | tree |
| 2010-09-25 |
Berk Hess | fixed case of opls atom types in share/top/ions.itp...
|
commit | commitdiff | tree |
| 2010-09-22 |
Berk Hess | added a warning/note for bond oscillational periods...
|
commit | commitdiff | tree |
| 2010-09-21 |
Berk Hess | added check for tau_t<=0 with integrator sd
|
commit | commitdiff | tree |
| 2010-09-21 |
Berk Hess | fixed incorrect gmxcheck comparison of ir->separate_dhdl_file
|
commit | commitdiff | tree |
| 2010-09-21 |
Berk Hess | improved the initial guess and fitting weights for...
|
commit | commitdiff | tree |
| 2010-09-21 |
Berk Hess | removed g_analyze confusing fitting messages about...
|
commit | commitdiff | tree |
| 2010-09-20 |
Berk Hess | fixed too small fixed array in grompp top reading ...
|
commit | commitdiff | tree |
| 2010-09-17 |
Berk Hess | Revert "added GB non-polar solvation energy term to...
|
commit | commitdiff | tree |
| 2010-09-17 |
Berk Hess | added GB non-polar solvation energy term to the log...
|
commit | commitdiff | tree |
| 2010-09-17 |
Berk Hess | fixed free-energy giving a fatal-error when GB12, GB13...
|
commit | commitdiff | tree |
| 2010-09-17 |
Berk Hess | added hint to g_traj warning
|
commit | commitdiff | tree |
| 2010-09-16 |
Berk Hess | fixed the maximum print for g_traj -cv and -cf
|
commit | commitdiff | tree |
| 2010-09-16 |
Berk Hess | fixed some minor issues with g_traj -cv and -cf
|
commit | commitdiff | tree |
| 2010-09-16 |
Berk Hess | tau_t=-1 now works in grompp and with SD
|
commit | commitdiff | tree |
| 2010-09-15 |
Berk Hess | fixed g_traj segv when ran without pbc
|
commit | commitdiff | tree |
| 2010-09-15 |
Berk Hess | fixed charge group radius LJ check, which could produce...
|
commit | commitdiff | tree |
| 2010-09-15 |
Berk Hess | added missing F_PIDIHS case to topsort free energy...
|
commit | commitdiff | tree |
| 2010-09-15 |
Berk Hess | added GMX_MAX_THREADS env.var. to set the maximum number...
|
commit | commitdiff | tree |
| 2010-09-14 |
Berk Hess | fixed memory allocation and access issues when reading...
|
commit | commitdiff | tree |
| 2010-09-14 |
Berk Hess | grompp option -pp now always writes to cwd
|
commit | commitdiff | tree |
