[gmx-users] after extending simulation
jalemkul at vt.edu
Thu Jul 9 19:38:31 CEST 2015
On 7/9/15 1:25 PM, Andrea Spinelli wrote:
> Dear all,
> I extend a simulation (GROMACS 5.0.5) with these command lines:
> convert-tpr -s md_0_1.tpr -extend 1000 -o next.tpr
> mdrun -s md_0_2.tpr -cpi md_0_1.cpt
> And now?
Well, the above sequence of commands won't do anything because (1) it's "gmx
convert-tpr" not just "convert-tpr" and (2) if you create "next.tpr" and try to
run "md_0_2.tpr" then mdrun will exit.
> What I have to do to view the new .gro file (i use VMD to see it) with new state of protein folding simulation?
Load it like any coordinate file.
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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