[gmx-users] Extending MD simulations
jalemkul at vt.edu
Thu Dec 28 13:23:02 CET 2017
On 12/28/17 7:20 AM, Pandya, Akash wrote:
> Hi all,
> I tried extending my MD simulation from 60 ns to 100 ns with the following commands:
> gmx convert-tpr -s md_0_1.tpr -extend 40000 -o new.tpr
> gmx mdrun_mpi -deffnm new -cpi md_0_1.cpt -append
> It seems to create new trajectory and log files each time starting from t =0 and not from 60000 ps. How do I fix this issue so that I just have one single log file and trajectory file?
You can't append to files if you're changing their names (-deffnm new
conflicts with the previous md_0_1 prefix).
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users