From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Thu Jun 25 2020 - 07:12:10 CDT
To restart the simulation, you should find the last lambda value that was computed. If it was, for example, 0.7, then the lines at the end of the config file would become:
runFEP 0.7 1.0 0.1 $nSteps
That is, run from lambda=0.7 to 1, in increments of 0.1.
And then you continue with the backwards simulation:
runFEP 1.0 0.0 -0.1 $nSteps
which may also end up split into several NAMD runs.
----- On 25 Juin 20, at 9:37, Qasim Pars qasimpars_at_gmail.com wrote:
> Dear users,
> I run a free energy simulation as in this tutorial
> but my simulation stops due to the time limit of slurm system. Do you know
> I can restart the simulation?
> It would be good if you write the restarting command.
> Qasim Pars
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