General

Profile

David van der Spoel

Issues

Projects

Activity

Today

05:23 PM GROMACS Revision bac6b993: Implemented geometry optimization in tune_fc
Tune_fc can now optionally optimize the reference bond lengths
and angle.
Some unnecessary options were removed.
Cha...

08/13/2019

08:18 AM GROMACS Revision 3e195a1d: Van der waals parameters are now optimized in tune_fc.
Fixed a bug where the van der waals parameters were not
propagated to the correct gromacs structure (forcerec->nbfp)
...

08/10/2019

01:08 PM GROMACS Bug #3049: gmx nmeig should plot a real infrared spectrum
Upon looking into this closer it may be harder than thought for non-trivial cases. That is, systems with virtual site...
07:53 AM GROMACS Bug #3049: gmx nmeig should plot a real infrared spectrum
I will try and implement it this weekend (and I am assignee). Just listed it here to remind myself that the present i...

08/06/2019

08:56 PM GROMACS Revision 6a06cb1f: Implemented fixing parameters for bonded forces.
Change-Id: Ib4587776ef77df46bceeedf3d954b77bfc0fca2a
08:31 PM GROMACS Revision e1c152cc: Added const for std::string in molprop.h
Change-Id: I3cdb4c8372a1b0df53f68bbbe48b916b27cf36e8
06:08 PM GROMACS Revision 1706dc9b: Implemented fixed VdW parameters in poldata.
If when running tune_fc one needs to fix certain VdW parameters
the gentop.dat input now has a field "fixed" in the a...

08/05/2019

02:15 PM GROMACS Revision e2422128: Fixed communication in experiments
Change-Id: I47658f1e55e4d3742f3b02cf71d6924657299f12
01:41 PM GROMACS Revision eef45bbc: Communicating quadrupole
Change-Id: I53d946ebdb510f4b0ff73498ae28cdb28c01bb4f
10:53 AM GROMACS Revision 3676b4f1: Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria
Change-Id: I9f5a3971ab6c8b5455ab4ebce0f975b668887406

Also available in: Atom