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Oleg Titov

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10/23/2014

12:27 PM GROMACS Bug #1596: mdrun crashes in specific free energy runs
Mark Abraham wrote:
> I've uploaded a fix, Oleg. It would be great if you could follow the link to Gerrit, download ...

10/22/2014

11:13 AM GROMACS Bug #1596: mdrun crashes in specific free energy runs
Berk Hess wrote:
> I have two, somewhat unrelated questions:
>
> You are using the group cut-off scheme, maybe be...

10/14/2014

07:10 PM GROMACS Bug #1442: Not consistent solvation free energies differencies
Mark Abraham wrote:
> Can you upload some tarballs of your latest grompp inputs, .tpr and resulting .log files, plea...

10/13/2014

09:33 AM GROMACS Bug #1442: Not consistent solvation free energies differencies
This is first 10 output points (output each 100 steps with 1 fs step) of simulation started with the same .top and .g...

10/12/2014

08:01 PM GROMACS Bug #1442: Not consistent solvation free energies differencies
Yes, the only difference was the cutoff type.
Group:
dhdl:...
03:56 PM GROMACS Bug #1442: Not consistent solvation free energies differencies
GPU calculations are complete.
The results are:...

10/10/2014

07:13 PM GROMACS Bug #1442: Not consistent solvation free energies differencies
Mark Abraham wrote:
> I'd also suggest trying @cutoff-scheme = Verlet@, to probe whether (remaining) differences exi...

10/03/2014

01:45 AM GROMACS Bug #1442: Not consistent solvation free energies differencies
Nice news!
I've put a stub for issue #1596 to investigate electrostatic and VdW contributions separately.
In fi...

09/24/2014

12:02 PM GROMACS Bug #1596: mdrun crashes in specific free energy runs
I ran it with debugger and localized the bug.
For version 5.0.1
In file @src/gromacs/mdlib/force.c@
lines @540-5...

09/17/2014

09:04 AM GROMACS Bug #1442: Not consistent solvation free energies differencies
Michael Shirts wrote:
> > That's weird, but that's something to start with. Should I file a separate bug report? Top...

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