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Justin Lemkul

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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...

10/02/2016

12:57 AM GROMACS Bug #2013 (In Progress): Atomic charge of HISD and HISE for OPLS-AA/L
As reported tonight on gmx-developers, HISE has an incorrect net charge. The problem comes from the CG atom, which wa...

09/16/2016

05:34 PM GROMACS Revision 71c8c941: Separated Drude bonds into their own interaction type.
This allows for several useful things:
1. Separate "Drude bond" energy, which is the self-polarization
term and can ...

09/02/2016

02:05 PM GROMACS Revision dc927047: Fixed DD-specific failure of thermostats.
Added communication of velocities when looping over bonded
interactions, in the event that some are non-local. This
c...

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