2011-09-19 |
Justin A. Lemkul | Fixed typos in documentation. |
tree | commitdiff |
2011-09-19 |
Sander Pronk | C89 fixes. |
tree | commitdiff |
2011-09-19 |
David van der Spoel | Fixed compilation issues |
tree | commitdiff |
2011-09-19 |
Rossen Apostolov | Merge "Resolved gerrit issue https://gerrit.gromacs... |
tree | commitdiff |
2011-09-19 |
David van der Spoel | Resolved gerrit issue https://gerrit.gromacs.org/#chang... |
tree | commitdiff |
2011-09-19 |
Rossen Apostolov | Added support for g_dos, g_hydorder and g_densorder... |
tree | commitdiff |
2011-09-19 |
Rossen Apostolov | Fixed a bug in egbOBC and double precission. |
tree | commitdiff |
2011-09-19 |
Berk Hess | added grompp check for posres+pcoupl+refcoord_scaling=no |
tree | commitdiff |
2011-09-16 |
Rossen Apostolov | Merge "g_wham: fixed pullx.xvg reading issue with pull_... |
tree | commitdiff |
2011-09-16 |
Erik Lindahl | Merge "made allocation for LINCS with particle decompos... |
tree | commitdiff |
2011-09-16 |
Jochen Hub | g_wham: fixed pullx.xvg reading issue with pull_geometr... |
tree | commitdiff |
2011-09-15 |
Berk Hess | mdrun -multi -cpi now checks if simulations parts are... |
tree | commitdiff |
2011-09-15 |
Berk Hess | Merge "Introduced different options for pdb2gmx termini... |
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2011-09-15 |
Mark Abraham | Fix trjconv -sub |
tree | commitdiff |
2011-09-15 |
Mark Abraham | Warning about trjconv -sub needing many files open |
tree | commitdiff |
2011-09-15 |
Mark Abraham | g_sham -mdata is an input file, not output file |
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2011-09-14 |
Mark Abraham | Format warning better |
tree | commitdiff |
2011-09-13 |
Rossen Apostolov | Merge "Added warning line." into release-4-5-patches |
tree | commitdiff |
2011-09-13 |
Erik Lindahl | Introduced different options for pdb2gmx termini introd... |
tree | commitdiff |
2011-09-13 |
Berk Hess | Merge "Fix pdb2gmx -debug and .hdb files" into release... |
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2011-09-13 |
Berk Hess | Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal... |
tree | commitdiff |
2011-09-13 |
Berk Hess | Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp... |
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2011-09-13 |
David van der Spoel | Added warning line. |
tree | commitdiff |
2011-09-13 |
Roland Schulz | Merge "fixed grompp issue with decoupling and virtual... |
tree | commitdiff |
2011-09-13 |
Rossen Apostolov | Merge "Fixes for CMake finding FORTRAN library names... |
tree | commitdiff |
2011-09-13 |
Berk Hess | Merge "Remove segv in xpm2ps, fixes #611" into release... |
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2011-09-13 |
Berk Hess | fixed grompp issue with decoupling and virtual sites |
tree | commitdiff |
2011-09-13 |
Mark Abraham | Fix pdb2gmx -debug and .hdb files |
tree | commitdiff |
2011-09-06 |
Mark Abraham | Fix bug with large ints without MPI_IN_PLACE |
tree | commitdiff |
2011-09-05 |
Berk Hess | made allocation for LINCS with particle decomposition... |
tree | commitdiff |
2011-09-05 |
Michael Shirts | Merge "fixed incorrect pV term in the energy file"... |
tree | commitdiff |
2011-09-01 |
Mark Abraham | Made grompp note about non-zero charge more useful |
tree | commitdiff |
2011-09-01 |
Mark Abraham | Re-implemented generating default protein index groups |
tree | commitdiff |
2011-09-01 |
Mark Abraham | Adjusted construction of default index groups |
tree | commitdiff |
2011-09-01 |
Mark Abraham | Fixed comment |
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2011-08-31 |
Carsten Kutzner | Remove segv in xpm2ps, fixes #611 |
tree | commitdiff |
2011-08-29 |
Berk Hess | fixed incorrect pV term in the energy file |
tree | commitdiff |
2011-08-25 |
Carsten Kutzner | Instead of a segv, mdrun now gives an error msg if... |
tree | commitdiff |
2011-08-23 |
Roland Schulz | Merge "Fixed g_disre dereferencing cr" into release... |
tree | commitdiff |
2011-08-23 |
Roland Schulz | Merge "Typo fix" into release-4-5-patches |
tree | commitdiff |
2011-08-23 |
Roland Schulz | Merge "fixed operation on closed file structure in... |
tree | commitdiff |
2011-08-23 |
Roland Schulz | Merge "fixed possible infinite loop when reading atom... |
tree | commitdiff |
2011-08-23 |
Mark Abraham | Fixed g_disre dereferencing cr |
tree | commitdiff |
2011-08-23 |
Mark Abraham | Typo fix |
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2011-08-22 |
Berk Hess | fixed operation on closed file structure in gmx_rmsdist... |
tree | commitdiff |
2011-08-22 |
Berk Hess | fixed possible infinite loop when reading atom types... |
tree | commitdiff |
2011-08-19 |
Mark Abraham | Explained terminal residues and AMBER in pdb2gmx -h |
tree | commitdiff |
2011-08-16 |
Mark Abraham | Made free energy perturbation work with CMAP |
tree | commitdiff |
2011-08-15 |
Berk Hess | fixed incorrect pointer assignment in g_protonate |
tree | commitdiff |
2011-08-12 |
Berk Hess | implemented full exclusion support for the charge-group... |
tree | commitdiff |
2011-08-11 |
Roland Schulz | Merge "removed npmenodes mismatch warning in read_check... |
tree | commitdiff |
2011-08-11 |
Berk Hess | Merge "Make sure that ftell works correctly for files... |
tree | commitdiff |
2011-08-10 |
Roland Schulz | Make sure that ftell works correctly for files opened... |
tree | commitdiff |
2011-08-10 |
Berk Hess | removed npmenodes mismatch warning in read_checkpoint... |
tree | commitdiff |
2011-08-10 |
Berk Hess | removed fatal_error for prime number of nodes when... |
tree | commitdiff |
2011-08-02 |
Carsten Kutzner | Typo. |
tree | commitdiff |
2011-08-02 |
Berk Hess | made trjconv -novel work again, fixes #722 |
tree | commitdiff |
2011-07-29 |
Carsten Kutzner | Fixed calculation of max and min number of PME-only... |
tree | commitdiff |
2011-07-22 |
Michael Shirts | number of degrees of freedom can be fractional -- in... |
tree | commitdiff |
2011-07-20 |
Justin A. Lemkul | Removed jargon and abbreviations from pdb2gmx. |
tree | commitdiff |
2011-07-20 |
David van der Spoel | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
2011-07-20 |
David van der Spoel | Added initialization of arrays after srenew call. |
tree | commitdiff |
2011-07-17 |
Mark Abraham | Streamlined small part of pdb2gmx |
tree | commitdiff |
2011-07-15 |
Mark Abraham | Reading a .g96 trajectory now causes fatal error |
tree | commitdiff |
2011-07-13 |
Berk Hess | fixed div by 0 in compute_io, fixes #778 |
tree | commitdiff |
2011-07-11 |
Mark Abraham | Fix some identifier naming issues in last commit |
tree | commitdiff |
2011-07-11 |
Mark Abraham | Avoided some integer overflows |
tree | commitdiff |
2011-07-08 |
Mark Abraham | Clarified use of OPLS/AA zwitterion termini |
tree | commitdiff |
2011-07-08 |
Mark Abraham | Fixed improper file close with GB and mdrun -debug |
tree | commitdiff |
2011-07-08 |
Mark Abraham | Made pdb2gmx error message less cryptic |
tree | commitdiff |
2011-07-01 |
David van der Spoel | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
2011-07-01 |
Christoph Junghans | dl lib was missing in libgmx.pc if GMX_DLOPEN is enabled |
tree | commitdiff |
2011-07-01 |
Justin A. Lemkul | Fixed PME citation. |
tree | commitdiff |
2011-06-29 |
Justin A. Lemkul | Fixes for g_bar output. Units are now correct. |
tree | commitdiff |
2011-06-29 |
Mark Abraham | Revert "draft" |
tree | commitdiff |
2011-06-29 |
Mark Abraham | Improved error message and documentation |
tree | commitdiff |
2011-06-29 |
Mark Abraham | draft |
tree | commitdiff |
2011-06-23 |
Berk Hess | tpbconv can now read cpt files, fixes #741 |
tree | commitdiff |
2011-06-22 |
Berk Hess | fixed convergence of multiple pull constraints |
tree | commitdiff |
2011-06-21 |
Justin A. Lemkul | Fixed typos. |
tree | commitdiff |
2011-06-21 |
Justin A. Lemkul | Made grompp fatal error a little more explicit. |
tree | commitdiff |
2011-06-21 |
Mark Abraham | Expanded LINCS warning text |
tree | commitdiff |
2011-06-20 |
Sander Pronk | Fixed symtab buffer error message. |
tree | commitdiff |
2011-06-10 |
Berk Hess | fixed grompp enx Nose-Hoover Xi reading, fixes #759 |
tree | commitdiff |
2011-06-10 |
David van der Spoel | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
2011-06-09 |
Justin A. Lemkul | genion and genbox now print in a consistent manner. |
tree | commitdiff |
2011-06-09 |
Christoph Junghans | Merge branch 'release-4-5-patches' of git://git.gromacs... |
tree | commitdiff |
2011-06-09 |
Christoph Junghans | Added a comment where bPhobics comes from |
tree | commitdiff |
2011-06-09 |
Berk Hess | fixed dirrent_t memory allocation issue on Solaris... |
tree | commitdiff |
2011-06-08 |
Christoph Junghans | removed duplicated bPhobics function (thx to Francois... |
tree | commitdiff |
2011-06-08 |
Christoph Junghans | cmake: remove selection/test* from gmxlib sources |
tree | commitdiff |
2011-06-08 |
Sander Pronk | Added support for SunCC on Solaris/SPARC. |
tree | commitdiff |
2011-06-08 |
Sander Pronk | Adressed over-eager warnings that gcc 4.5 generates. |
tree | commitdiff |
2011-06-08 |
Justin A. Lemkul | Minor clarifications to g_rotacf help information. |
tree | commitdiff |
2011-06-07 |
Mark Abraham | Fixed spelling of reproducible |
tree | commitdiff |
2011-05-31 |
David van der Spoel | Further patches to fluctuation code and density of... |
tree | commitdiff |
2011-05-31 |
David van der Spoel | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
2011-05-30 |
Carsten Kutzner | Flooding as harm. restraint: Abort when origin position... |
tree | commitdiff |
2011-05-23 |
David van der Spoel | Merge branch 'release-4-5-patches' of git@git.gromacs... |
tree | commitdiff |
2011-05-23 |
David van der Spoel | Re-implemented the fluctuation analysis, based on Entha... |
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