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