GROMACS development

03/21/2018

02:11 PM GROMACS Revision 69c5472c: Renamed entropy.* to thermochemistry.*

This is a content-less patch to get the renaming history
correct in git.
Change-Id: I34f1d15f2e9136962b1718a60863b3b2...

03/16/2018

09:46 PM GROMACS Feature #2451: Linear virtual sites with fixed distance

Just wondering whether fixing the 3FAD such that it can deal with 180 degree angles wouldn't be sufficient? It would ...

01:56 PM GROMACS Revision 8f33f6c8: Split off entropy calculation to separate file.

The calculation of the quasiharmonic entropy or the one
through the Schlitter formula has some popularity. In
order t...

03/14/2018

09:19 AM GROMACS Feature #2451: Linear virtual sites with fixed distance

Outside the halide atom I think, maybe Justin can comment, but this is a matter of definition for the implementation ...

07:12 AM GROMACS Feature #2451 (New): Linear virtual sites with fixed distance

In the Charmm force field linear virtual site are use for halogens to model halogen bonding. By design the distance ...

03/13/2018

08:04 AM GROMACS Bug #2444 (Rejected): Eneergy minimization crashes due to vsites

EM for a simple 4 atom compound with a vsite crashes with a segmentation violation, probably due to infinite forces. ...

12/31/2017

03:34 PM GROMACS Task #2071: Low accuracy default settings yield incorrect liquid densities

Waiting for manpower. The idea was to test multiple packages for reproducability but it is hard to automate all the n...

12/28/2017

06:39 PM GROMACS Revision 390be9c6: Print distributed charges now

Change-Id: I9ddf786937c6aae257469e03f6ff603a772ea8be

03:34 PM GROMACS Revision f02675e6: Fixes and updates for xplor2gml.pl and atom_nom.tbl

The xplor2gmx.pl script received an extra wildcard entry for HE2*
in GLN residues.
The residue number printed in a c...

12/27/2017

11:25 AM GROMACS Revision 38122219: Small fixes

Change-Id: I9c836b15fee790f34eb104b9fc8929de4bb0a464