[gmx-users] Continuing umbrella sampling after crash

[Justin Lemkul]

On 1/12/15 5:54 PM, Alexander Law wrote:
> Dear Gromacs Users
>
> I have been running umbrella sampling, during Step Six: Umbrella Sampling Simulations, using the code:
>
> mdrun -deffnm umbrella0 -pf pullf-umbrella0.xvg -px pullx-umbrella0.xvg
>
> my simulation crashed and I wish to continue it using the -cpi umbrella0.cpt method but 2 .cpt files have been made, which one do I use? They are:
>
> umbrella0.cpt and umbrella0_prev.cpt
>

http://www.gromacs.org/Documentation/File_Formats/Checkpoint_File

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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