[gmx-users] restart md from the point it had stopped
diego.enry at gmail.com
Tue Oct 9 18:51:28 CEST 2007
[Tsjerk] why do you write velocities and forces every 10 ps?
Third world country my friend, energy supply is not that stable over
here. Also the queue to run a process is huuuge, so every hour is
important. In the end I do a trjconv to reduce # of frames.
Great "Doing Restarts" whoever wrote it :D
On 10/9/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> sarbani chattopadhyay wrote:
> > hi,
> > I have been running a molecular dynamics simulation for 2
> > nanoseconds.But it stopped in
> > the middle because of an internal problem.Is there any way to restart
> > the simulation from
> > the point it has stopped?
> See http://wiki.gromacs.org/index.php/Doing_Restarts for an expanded
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.
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