General

Profile

David van der Spoel

Issues

Projects

Activity

Today

03:43 PM GROMACS Feature #2866 (New): Alternative non-bonded potentials
Support for non-bonded potentials other than Lennard-Jones 12-6 would be valuable.
Examples are
- Buckingham (Pr...

02/18/2019

09:15 AM GROMACS Bug #2862 (Resolved): Division by zero in restrained dihedrals
Applied in changeset commit:dfa2114913705207ddf932ef753859cf46dfa851.
09:08 AM GROMACS Revision dfa21149: Precision fix for rescbt code.
The compute_restangles function was not sufficiently
precise. In fact it return completely different
results in singl...

02/16/2019

12:41 PM GROMACS Revision 28943273: Tests of restrained listed potentials.
TODO:
- Tests of tabulated potentials.
- Tests of NMR related potentials.
- Tests of restrained angles.
Part of #279...

02/13/2019

07:53 PM GROMACS Bug #2862: Division by zero in restrained dihedrals
For sure the code is not sufficiently robust. Maybe some variables need to be made double precision.
07:02 PM GROMACS Bug #2862: Division by zero in restrained dihedrals
Here is an issue related to the same code, where single and double produce completely different results.
https://g...

02/11/2019

10:19 PM GROMACS Revision 216a992a: Remove buggy debug output.
Code leftover from testing the SW model with model specifics
hardcoded.
Part of #2774
Change-Id: Ida59dbe1b23672d37...
08:23 PM GROMACS Bug #2862 (Resolved): Division by zero in restrained dihedrals
The following code in restcbt.cpp, line 154 can lead to division by zero (variable sine_phi_sq is set to zero).
...
05:41 PM GROMACS Revision 9ec7699c: Tests for polarization functions.
Part of #2795
Change-Id: I30d0c67bac3e16412ca2afaa12ea7e28e8c01f6e

02/08/2019

11:09 PM GROMACS Revision abbeef96: Further increase of tolerance for angles.
Part of #2795
Change-Id: I0d698b6c079cfd008a5419ac2bb7de54ea6887a4

Also available in: Atom