| 2010-10-06 |
Szilard Pall | fixed syntax error from commit bd5b2724 |
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| 2010-10-05 |
Christoph Junghans | cmake: give openmm default suffixes |
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| 2010-10-05 |
Christoph Junghans | cmake: install-mdrun should not install pkg-config... |
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| 2010-10-05 |
Sander Pronk | Modified FORTRAN and threads warning. |
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| 2010-10-05 |
Szilard Pall | improved option compatibility checking with OpenMM |
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| 2010-10-05 |
Berk Hess | made grompp mdp input file non-optional, fixes bugzilla 577 |
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| 2010-10-05 |
Berk Hess | added fail-safe check for OpenMM with double precision |
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| 2010-10-05 |
Berk Hess | renamed mdp setting Ace-approx to Ace-approximation |
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| 2010-10-05 |
Berk Hess | fixed completely incorrect pressure scaling with nstlis... |
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| 2010-10-05 |
Mark Abraham | Fix manual references for 'continuation', rather than... |
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| 2010-10-05 |
Mark Abraham | mk_dlist() changed its parameter list, so its declarati... |
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| 2010-10-04 |
Roland Schulz | fix broken check for dlopen (by Christoph Junghans... |
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| 2010-10-01 |
Roland Schulz | fix FFTW3 interface for non aligned memory |
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| 2010-10-01 |
Szilard Pall | make install-mdrun now installes shared libs (fix for... |
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| 2010-09-30 |
Christoph Junghans | configure: added '--disable-la-files' option |
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| 2010-09-30 |
Berk Hess | changed the grompp charge group radii to always check... |
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| 2010-09-30 |
Sander Pronk | Error message on enabling FORTRAN and threads. |
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| 2010-09-30 |
Roland Schulz | made vmdio work with older api version (e.g. vmd 1... |
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| 2010-09-27 |
Roland Schulz | include "error.h" was not neccessary and caused problem... |
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| 2010-09-26 |
Roland Schulz | 1) gmx_fio_seek was not returning correct return value... |
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| 2010-09-25 |
Rossen Apostolov | Reverted changes to md_openmm.c, get rid of 'nan' in... |
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| 2010-09-25 |
David van der... | Added software-related quote |
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| 2010-09-25 |
Rossen Apostolov | mdrun-gpu now doesn't output individual energy term... |
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| 2010-09-25 |
Berk Hess | fixed case of opls atom types in share/top/ions.itp... |
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| 2010-09-24 |
David van der... | Updated to reflect bug 557. |
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| 2010-09-23 |
Mark Abraham | Fixes for g_chi for bugzilla 569, so that it now uses... |
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| 2010-09-23 |
Mark Abraham | Extensions to the gmx_residuetypes_t API to meet the... |
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| 2010-09-23 |
Roland Schulz | vmdio read the box but didn't mark it as beeing read... |
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| 2010-09-22 |
Roland Shulz | MCH3S was missing |
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| 2010-09-22 |
Sander Pronk | Added missing includes to gmx_tune_pme.c |
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| 2010-09-22 |
Berk Hess | added a warning/note for bond oscillational periods... |
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| 2010-09-21 |
Berk Hess | added check for tau_t<=0 with integrator sd |
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| 2010-09-21 |
Berk Hess | fixed incorrect gmxcheck comparison of ir->separate_dhd... |
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| 2010-09-21 |
Carsten Kutzner | Added missing #ifdef around MPI directive |
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| 2010-09-21 |
Rossen Apostolov | Fixed missing installation of the openmm_api_wrapper... |
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| 2010-09-21 |
Berk Hess | improved the initial guess and fitting weights for... |
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| 2010-09-21 |
Berk Hess | removed g_analyze confusing fitting messages about... |
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| 2010-09-20 |
Szilard Pall | FindFFT?[F] scripts can use a path provided in FFTWx... |
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| 2010-09-20 |
Berk Hess | fixed too small fixed array in grompp top reading ... |
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| 2010-09-20 |
Rossen Apostolov | Added do_multiprot in src/contrib, thanks to Ran Friedman |
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| 2010-09-20 |
David van der... | Merge branch 'release-4-5-patches' of git@git.gromacs... |
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| 2010-09-20 |
David van der... | Fixed bug bugzilla.gromacs.org/show_bug.cgi?id=564... |
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| 2010-09-20 |
Carsten Kutzner | gmx_pme_error now uses at most all charges for the... |
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| 2010-09-20 |
Per Larsson | Changes to GB non-polar solvation calculations |
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| 2010-09-20 |
Teemu Murtola | Fixes for selection modifier initialization. |
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| 2010-09-19 |
Roland Schulz | fixed box vector read in vmdio |
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| 2010-09-17 |
Carsten Kutzner | Fixed reproducibility of g_pme_error results in parallel |
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| 2010-09-17 |
Sander Pronk | Fixed more checkpointing issues with .edr dh data. |
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| 2010-09-17 |
Sander Pronk | Checkpoints backward-compatible + more consistency... |
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| 2010-09-17 |
Sander Pronk | Fixed checkpointing bug with g_bar energies |
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| 2010-09-17 |
Berk Hess | Revert "added GB non-polar solvation energy term to... |
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| 2010-09-17 |
Christoph Junghans | configure: power6 and fortran can now be enabled at... |
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| 2010-09-17 |
Christoph Junghans | configure: fortran kernels can also be compiled with... |
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| 2010-09-17 |
Berk Hess | added GB non-polar solvation energy term to the log... |
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| 2010-09-17 |
Berk Hess | fixed free-energy giving a fatal-error when GB12, GB13... |
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| 2010-09-17 |
Berk Hess | added hint to g_traj warning |
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| 2010-09-16 |
kyleb | Changed gmx_log_open to fix FAH Checkpointing; see... |
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| 2010-09-16 |
David van der... | Corrected name of one of the developers listed in header. |
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| 2010-09-16 |
Berk Hess | fixed the maximum print for g_traj -cv and -cf |
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| 2010-09-16 |
Sander Pronk | eneconv now warns when throwing away blocks with dH... |
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| 2010-09-16 |
Pär Bjelkmar | Merge branch 'release-4-5-patches' of git://git.gromacs... |
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| 2010-09-16 |
Sander Pronk | Improved performance of g_bar while reading .edr files... |
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| 2010-09-16 |
Pär Bjelkmar | Atom-based charge groups in CHARMM. |
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| 2010-09-16 |
Berk Hess | fixed some minor issues with g_traj -cv and -cf |
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| 2010-09-16 |
Berk Hess | tau_t=-1 now works in grompp and with SD |
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| 2010-09-15 |
Berk Hess | fixed g_traj segv when ran without pbc |
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| 2010-09-15 |
Berk Hess | fixed charge group radius LJ check, which could produce... |
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| 2010-09-15 |
Berk Hess | added missing F_PIDIHS case to topsort free energy... |
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| 2010-09-15 |
Berk Hess | added GMX_MAX_THREADS env.var. to set the maximum numbe... |
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| 2010-09-15 |
Christoph Junghans | configure: added missing quotes |
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| 2010-09-15 |
Sander Pronk | More scheduler-friendly locks for gmxfio |
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| 2010-09-15 |
Christoph Junghans | Fixed synchronization counter update for pwr6 kernels |
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| 2010-09-14 |
Teemu Murtola | Fixed version generation script to work on Macs. |
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| 2010-09-14 |
Berk Hess | fixed memory allocation and access issues when reading... |
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| 2010-09-14 |
Berk Hess | grompp option -pp now always writes to cwd |
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| 2010-09-14 |
Berk Hess | g_density now normalizes every frame separately |
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| 2010-09-14 |
Carsten Kutzner | Removed unused code from g_pme_error |
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| 2010-09-14 |
Berk Hess | g_density now normalizes with the average volume instea... |
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| 2010-09-14 |
Berk Hess | fixed incorrect reference position of position restrain... |
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| 2010-09-14 |
David van der... | Fixed bug 553 by checking whether an atom name is longe... |
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| 2010-09-14 |
Mark Abraham | When grompp failed to find the forcefield, the error... |
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| 2010-09-14 |
Mark Abraham | Formatting fixes to documentation |
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| 2010-09-13 |
Per Larsson | When using GBSA, the note encouraging PME over plain... |
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| 2010-09-13 |
Rossen Apostolov | Added dependencies for openmm_api_wrapper |
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| 2010-09-13 |
Rossen Apostolov | Added library dependency for gmx_gpu_utils |
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| 2010-09-13 |
Berk Hess | fixed grompp -t frame choice for trajectories with... |
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| 2010-09-13 |
Berk Hess | state switches between the cpt and tpr file in mdrun... |
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| 2010-09-13 |
Berk Hess | added check and warning for no velocities in grompp... |
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| 2010-09-12 |
David van der... | Fixed demo to work with new pdb2gmx that requires two... |
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| 2010-09-10 |
Berk Hess | turned on checkpointing with nstlist=0 |
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| 2010-09-10 |
Berk Hess | removed the lower bound check on test particle insertio... |
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| 2010-09-10 |
Berk Hess | removed tip5p from charmm27.ff/watermodels.dat, since... |
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| 2010-09-10 |
Berk Hess | made sure the energy history from a checkpoint file... |
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| 2010-09-10 |
Teemu Murtola | CMake documentation improvements (bug #539). |
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| 2010-09-09 |
Mark Abraham | Added TIP5p to CHARMM forcefield by analogy with AMBER0... |
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| 2010-09-09 |
Mark Abraham | Spelling fix |
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| 2010-09-09 |
Sander Pronk | Fixed a deadlock while closing files. |
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| 2010-09-09 |
Berk Hess | added SSE overflow check for TPI |
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| 2010-09-09 |
Berk Hess | the force tables are now continued linearly from nearly... |
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| 2010-09-09 |
Sander Pronk | Fixed segv in trajana due to wrong cell index calculation. |
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