[gmx-users] Dividing an MD run

Guillem Prats Ejarque Guillem.Prats.Ejarque at uab.cat
Fri Mar 4 17:19:54 CET 2016

Actually, I'm using GROMACS 4.5.5, so, it is ok for me. I generated the new tpr file with 20 ns

tpbconv -s md_8ns.tpr -until 20000 -o md_12ns.tpr

and I ran it since the last md checkpoint:

mdrun -nt 8 -s md_12ns.tpr -cpi md_8ns.cpt -v

But, it runs 20 ns from 0, not 12 ns from 8, as it should do. What am I doing wrong?

On 3/4/16 8:32 AM, Jo?o Henriques wrote:
> tpbconv is the answer for an extension. Choose between -extend or -until,
> it's up to you. I like -until, because I'm too lazy to do subtractions :)
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

Correct, though that page is a bit out of date, as tpbconv has been renamed



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



Gromacs Users mailing list

* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.

End of gromacs.org_gmx-users Digest, Vol 143, Issue 23

More information about the gromacs.org_gmx-users mailing list