[gmx-users] Extending umbrella sampling window

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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