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Joe Jordan

  • Registered on: 03/01/2018
  • Last connection: 08/09/2018

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08/14/2018

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
h...

08/09/2018

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...

08/08/2018

08:40 PM GROMACS Bug #2577: pdb2gmx chainsep is broken
Further testing has shown that http://redmine.gromacs.org/projects/gromacs/repository/revisions/8dd3c9ae88004054b3b11...

07/30/2018

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...

07/19/2018

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...

07/18/2018

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...

07/17/2018

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.
Change-Id: If...

07/12/2018

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...

07/06/2018

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...

04/27/2018

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...

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