David van der Spoel
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- Last connection: 03/16/2018
- 02:11 PM GROMACS Revision 69c5472c: Renamed entropy.* to thermochemistry.*
- This is a content-less patch to get the renaming history
correct in git.
- 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
- 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 ...
- 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. ...
- 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...
- 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...
- 11:25 AM GROMACS Revision 38122219: Small fixes
- Change-Id: I9c836b15fee790f34eb104b9fc8929de4bb0a464
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