[gmx-users] Changing md command line in a script!

Justin Lemkul jalemkul at vt.edu
Fri Oct 19 13:28:17 CEST 2012

On 10/19/12 7:16 AM, Arman M. Soufiani wrote:
> Dear all,
> A simple question.
> I want to change the md command line in a script. I want to prevent my
> script to lead the simulation on parallel nodes. By this I mean I want to
> run it on one CPU. I do not know where I should embed the flag -nt=1 in that
> command lien.
> I wonder the following is the md command? If yes, how it will become when
> adding -nt=1 to it?

Like any mdrun options, the argument can appear anywhere on the mdrun command 
line, i.e.:

mdrun -nt 1 -s md.tpr



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list