- 11:19 AM GROMACS Bug #1521: outdated energy quantities used for replica exchange
- From my quick test, replica exchange probabilities (step n vs. n+1) differ by:
more than 5%: 19.6% of attempts
- 11:11 AM GROMACS Bug #1521 (Closed): outdated energy quantities used for replica exchange
- As discussed on the gmx-developers list:
[...] exchange probabilities are calculated at the very end of the MD ste...
- 02:51 PM GROMACS Bug #1245: Bug in REMD with particle decomposition
- ...and bear in mind this was a hacked solution that made my specific problem go away, not tested any further than tha...
- 02:37 PM GROMACS Bug #1245: Bug in REMD with particle decomposition
- some formatting got lost there - the 'for' line should read
for(i=0; i<state->ngtc; i++)
If you're working with 4....
- 11:08 AM GROMACS Bug #1245: Bug in REMD with particle decomposition
I replied on the mailing list but perhaps you missed it. Your symptoms sound a lot like a bug I reported back in...
- 04:29 PM GROMACS Bug #1121: slow MD with sd integrator and GPU / verlet
- thanks for the reply - I'm not convinced that explains the numbers though. Ignoring the GPU for now, here are some mo...
- 07:59 AM GROMACS Bug #1121 (Closed): slow MD with sd integrator and GPU / verlet
- I'm seeing MD simulation running a lot slower with the sd integrator than with md - ca. 10 vs. 30 ns/day for my 47000...
- 04:09 PM GROMACS Bug #635: position restraints output with gmxdump -sys is wrong
- commenting out this line:
/* Set the parameter index for idef->iparams_posre */
- 02:30 PM GROMACS Bug #635 (Rejected): position restraints output with gmxdump -sys is wrong
- gmxdump output for position restraints is incorrect when the option -sys is used. Tested with 4.0.5 and 4.5.3. Steps ...
- 02:32 PM GROMACS Bug #433 (Closed): replica exchange+constant pressure broken with one cpu per replica
- When running replica exchange at constant pressure, the exchange routine (exchange_state) exchanges box size informat...
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