- Email: email@example.com
- Registered on:
- Last connection: 07/08/2019
- 01:51 PM GROMACS Revision deb9a948: More quotes
- Having to prepare slides for a Gromacs workshop is
a great motivation for procrastination in the form
of adding more ...
- 08:35 PM GROMACS Revision 80d87590: Added more quotes
- Lazy Friday evening entertainment.
- 11:50 AM GROMACS Bug #2762: incorrect results with Ubuntu 18.04 / glibc 2.27 (?) and >20 threads
- I think the key question is whether the array data is always correct and the error only occurs in the summation loop,...
- 12:01 PM GROMACS Bug #2881: mdrun -nsteps option does not work correctly
- While the fix might be reasonable for 2019, I think this is a strong indication it's time to remove it entirely from ...
- 11:53 AM GROMACS Bug #2862: Division by zero in restrained dihedrals
- PS Nicu: I very much agree with Mark this code urgently needs proper documentation, being made stable, and proper uni...
- 11:51 AM GROMACS Bug #2862: Division by zero in restrained dihedrals
- I had a closer look at this code, and it appears to be written in a very fragile way.
* First, sin^2(x) should NEV...
- 11:46 PM GROMACS Task #2898: Naming common variables
- Just my $0.02, but I strongly agree with the points that we should optimize variable names to aid understanding of th...
- 11:20 PM GROMACS Bug #2641: Possible l-bfgs improvements
- Oh, the normalization will also enter for things like calculating the scalar gradient, and while the code does accoun...
- 04:18 PM GROMACS Bug #2641: Possible l-bfgs improvements
- Whether you call something "Quasi-NR step" or search direction is really just semantics. In terms of the *line minim...
- 12:37 PM GROMACS Bug #2641: Possible l-bfgs improvements
Let's take a step back and work on one issue (or not) at a time and properly diagnose exactly what it i...
Also available in: Atom