Mark and Tsjerk, thank you both for replying.
I agree that such option would affect the performance and might be a waste
of time, that's why I thought of it as an mdrun flag which can be turned
off by default and turned on if needed. But I understand that adding such
feature is time consuming and
Hi there,
Is there any way to control the minimum distance with periodic images
during mdrun and exit the simulation automatically if this distance is
equal or lower than the user-defined cutoff? I know that this can be
monitored with g_mindist, but doing it automatically would avoid wasting
Hi,
On 15/04/2015 3:55 pm, Catarina A. Carvalheda dos Santos
c.a.c.dossan...@dundee.ac.uk wrote:
Hi there,
Is there any way to control the minimum distance with periodic images
during mdrun and exit the simulation automatically if this distance is
equal or lower than the user-defined
Hi Catarina,
I have an MD wrapper that comprises a monitoring mechanism, which allows
terminating a simulation after a certain condition is met. Of course, such
a mechanism interferes with the MD process, but it will usually add just a
bit every so many minutes, checking the results at intervals.
Hi,
Probably not, unless there's lots of people who'd find it useful. You do
have the option of stopping mdrun periodically and scripting a call to gmx
mindist on the final frame to see if a problem was likely to have occurred
over the trajectory. This would be more efficiently performed during
