Joe Jordan

  • Registered on: 03/01/2018
  • Last connection: 10/04/2018





02:19 PM GROMACS Task #2566 (Closed): Refactor pdb2gmx into c++ framework
02:19 PM GROMACS Task #2461 (Closed): Expose more info from t_atom to trajectory analysis framework


11:22 AM GROMACS Revision 507af1ff: Refactor pdb2gmx in c++ framework
Put pdb2gmx into c++ framework using modern options.
The focus here is on keeping what the user sees the
same. As ye...


09:25 AM GROMACS Revision 5b3c8a9c: Move variables around in pdb2gmx
This narrows the scope of variables in pdb2gmx and
changes a few names. This is only code movement.
Change-Id: I2f92...


09:41 AM GROMACS Revision 2363a20f: change some char to string in gmxpreprocess
Related to #2566 and #2570. As part of the refactoring of
pdb2gmx one thing that becomes clear is that a lot of varia...


02:00 PM GROMACS Bug #2577 (Resolved): pdb2gmx chainsep is broken
Applied in changeset commit:4ad3d382ad4e45961e1105254208f6e54008deeb.
01:34 PM GROMACS Revision 4ad3d382: Fix pdb2gmx -chainsep
Fixes #2577
This patch makes readConfAndAtoms public and has pdb2gmx call it
directly. Previously pdb2gmx called rea...
11:15 AM GROMACS Feature #2585: Infrastructure supporting external API
My thoughts on this roadmap are by no means the final word on this, but I foresee a number of problems. The main one ...


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...

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