- Registered on: 03/01/2018
- Last connection: 08/09/2018
- 01:04 PM GROMACS Revision b947c131: Add chainsep and merge tests for pdb2gmx
- The chainsep and merge functionality is tested here using only
one ff and water model since these should not affect
- 02:33 PM GROMACS Feature #2585: Infrastructure supporting external API
- One question comes to mind reading the list. In 29 are we sure we don't want to write tpr files? There are many analy...
- 08:40 PM GROMACS Bug #2577: pdb2gmx chainsep is broken
- Further testing has shown that http://redmine.gromacs.org/projects/gromacs/repository/revisions/8dd3c9ae88004054b3b11...
- 06:44 PM GROMACS Revision e47c992c: remove most debug flags from gmxpreprocess
- To make pdb2gmx more readable as part of #2566 I
removed the debug info. I went ahead and removed
most debug info fro...
- 12:49 PM GROMACS Bug #2577: pdb2gmx chainsep is broken
- The issue turned out to be that fillMoleculeIndices increments globalMolIndex (which becomes top.mols) at the beginni...
- 10:58 AM GROMACS Bug #2577 (New): pdb2gmx chainsep is broken
- In the course of developing tests for pdb2gmx -chainsep flag, I realized that this flag is currently broken. The tarb...
- 10:33 PM GROMACS Revision a483ace1: change gmx_bool to bool in gmxpreprocess
- This change only replaces gmx_bool with bool in files
the gmxpreprocess dir. This is only refactoring.
- 09:26 AM GROMACS Feature #2570 (New): Better string formatting and printing
- The transition to c++ means that there is an unholy mix of std::sting and char floating around the codebase. This mea...
- 11:19 AM GROMACS Task #2566 (Feedback wanted): Refactor pdb2gmx into c++ framework
- In order to have better with external callers (e.g. python API) having pdb2gmx implemented as a real c++ class struc...
- 11:08 AM GROMACS Bug #2493: Command line file passing no longer works for gmxana tools
- Here are an xtc/tpr combo that I have been using for testing. It looks like I was premature last night in saying that...
Also available in: Atom