[gmx-users] How to extend simulation by changing the mdp file?

Justin Lemkul jalemkul at vt.edu
Mon Apr 3 19:51:12 CEST 2017

On 4/3/17 1:41 PM, ZHANG Cheng wrote:
> Dear Gromacs Researchers,
> My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to extend it to 100 ns.
> As shown on
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
> Should I use the following two lines of code for the files in the same folder?
> grompp -f new.mdp -c old.tpr -o new.tpr -t old.cpt
> gmx mdrun -deffnm new -cpi -append

You only need to invoke grompp if you're changing output settings and starting a 
new run, in which case you would not be using -cpi -append in your mdrun command.

The use of convert-tpr followed by mdrun is cleaner and easier.



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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