David van der Spoel
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- 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.
- Buckingham (Pr...
- 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...
- 12:41 PM GROMACS Revision 28943273: Tests of restrained listed potentials.
- Tests of tabulated potentials.
- Tests of NMR related potentials.
- Tests of restrained angles.
Part of #279...
- 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.
- 10:19 PM GROMACS Revision 216a992a: Remove buggy debug output.
- Code leftover from testing the SW model with model specifics
Part of #2774
- 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
- 11:09 PM GROMACS Revision abbeef96: Further increase of tolerance for angles.
- Part of #2795
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