[gmx-users] Extending simulation

Justin Lemkul jalemkul at vt.edu
Sat Oct 10 18:33:51 CEST 2015

On 10/10/15 12:28 PM, thomas knitter wrote:
> Dear Gromacs users,
> My MD run is extending wall time limit which is 100 hours and tried to make
> the system picked from where it left off. I used ""trbconv" command as
> suggested in GROMACS 5.0.4 manual but an error message keeps popping up on
> the screen and says that this command  was removed from the GROMACS 5.0.4
> version. Any help appreciated.

For simply extending a simulation that didn't finish you do not need to invoke 
anything other than mdrun -cpi.

The new command is gmx convert-tpr, with equivalent syntax to tpbconv.  See also 



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


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