General

Profile

David van der Spoel

Issues

Projects

Activity

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
11:13 AM GROMACS Revision 9ff5f84a: Small fixes
Change-Id: I193d2066855e2f09c2465047f847541a1c60e284

12/26/2017

10:32 PM GROMACS Revision dc468900: Added assertion
Change-Id: I2b5478a274c9a4fdd164e2bfbba0cc018f847cf3

12/25/2017

08:29 PM GROMACS Revision 6dac1a89: Updates
Change-Id: I6e51599084d2aaeac164fc53041823369601d8e2

12/18/2017

10:23 PM GROMACS Revision df2f94e5: Some code cleanup
Change-Id: Ib8e9893d55be81fbdfe9ff616738b0f3f8ab831f

12/13/2017

06:59 PM GROMACS Revision 19a96d6c: Updated
Change-Id: I010833f19e13bd73ac3e844547c580ca2f06c140
06:36 PM GROMACS Revision e5020338: Updates
Change-Id: I676c7c74191f8a0affe0ce59e363afe783b83796

Also available in: Atom