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Justin Lemkul

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03/17/2018

04:35 PM GROMACS Feature #2451: Linear virtual sites with fixed distance
David van der Spoel wrote:
> Just wondering whether fixing the 3FAD such that it can deal with 180 degree angles wou...

03/14/2018

02:05 PM GROMACS Feature #2451: Linear virtual sites with fixed distance
However we want to define it is fine, though it is a little confusing to have a negative number extend beyond the end...
11:35 AM GROMACS Feature #2451: Linear virtual sites with fixed distance
David van der Spoel wrote:
> Outside the halide atom I think, maybe Justin can comment, but this is a matter of defi...

02/14/2018

06:26 PM GROMACS Revision 3f7439a9: Removed more debugging stuff.
03:46 PM GROMACS Revision 1cc64082: Cleanup of some unused code.
02:48 PM GROMACS Revision d9ce90a8: Fixed compile.
02:00 PM GROMACS Revision 13899d49: Untracked install directory.

02/08/2018

02:01 AM GROMACS Revision ef9ec2d2: Merge branch 'drude' of ssh://gerrit.gromacs.org/gromacs into drude
Conflicts:
src/gromacs/domdec/domdec.h
src/gromacs/domdec/domdec_shell.cpp
src/gromacs/gmxpreprocess/grompp.cpp
s...
01:53 AM GROMACS Revision 465961f1: Temporary commit for DD re-write.
This code is still not functional and there is some temporary
code and comments that need to be removed. Uploading no...

11/28/2017

12:36 PM GROMACS Bug #2301: Group cut-off scheme grompp error: Could not find energy term named 'Xi-0-Protein_LIG'
Berk Hess wrote:
> The terms would be in the energy file when you set print-nose-hoover-chain-variables=yes in your ...

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