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Justin Lemkul

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04/21/2017

12:34 AM GROMACS Bug #2160: improper dihedral
Impropers are, by definition, for keeping groups planar. Thus xi0 should always be zero. If we implement this change,...

04/13/2017

05:08 PM GROMACS Bug #2155: gromacs segmentation fault
http://manual.gromacs.org/documentation/5.1.4/install-guide/index.html
Please ask for usage and installation help ...
02:37 PM GROMACS Bug #2155 (Rejected): gromacs segmentation fault
You're trying to read a version 5.1.4 .tpr file with version 5.0 software. GROMACS is not backwards-compatible. You s...

03/06/2017

02:29 PM GROMACS Feature #2130 (New): n2t files are undocumented
There is no mention of .n2t files online or in the PDF manual. I had created a detailed wiki page many years ago but ...

01/05/2017

06:25 PM GROMACS Revision c53d2127: Temporary fix for OpenMP with hardwall.
Coordinates imported into hardwall are now (correctly) upd->xp
and subsequently modified, then passed to normal const...

11/17/2016

06:25 PM GROMACS Task #1413: learn how to decide what to recommend fro use of CHARMM force fields
Roland Schulz wrote:
> For reference the link is: http://www.gromacs.org/Documentation/Terminology/Force_Fields/CHAR...

11/08/2016

04:03 PM GROMACS Bug #2013: Atomic charge of HISD and HISE for OPLS-AA/L
-The 5.1.4 distribution contains incorrect files, even though the release notes say this bug was fixed for that versi...

10/06/2016

04:38 PM GROMACS Revision 9c1adca6: Added shell communication before and after hardwall.
This is not a complete fix, as runs still fail. But since
the hardwall modifies coordinates and velocities, extra
co...

10/04/2016

11:21 AM GROMACS Bug #2013 (Resolved): Atomic charge of HISD and HISE for OPLS-AA/L
Applied in changeset commit:67921a5188f212d80bd54c726a11e11dc316d4ad.

10/03/2016

01:32 PM GROMACS Revision 67921a51: Fix incorrect charge in HISE.
Revision 1a60bdbfb5e6b11e52783a6afa26e615f15f1be0 introduced an
incorrect charge on HISE CG, which leads to a fractio...

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