[gmx-users] Extending umbrella sampling window

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 23 19:45:51 CEST 2012

On 4/23/12 1:38 PM, Steven Neumann wrote:
> Dear Gromacs Users,
> My job failed on the cluster and I would like to run in from the checkpoint time
> created:
> mdrun -s umbrella0.tpr -cpi umbrella0.cpt -deffnm umbrella0 -pf
> pullf-umbrella0.xvg -px pullx-umbrella0.xvg
> Will existing files pullf-umbrella0.xvg  and pullx-umbrella0.xvg be updated as
> the command for the initial run is:
> mdrun -s umbrella0.tpr -deffnm umbrella0 -pf pullf-umbrella0.xvg -px
> pullx-umbrella0.xvg

I see no reason why they wouldn't be.  Is there some problem when executing the 
appending run?



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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