[gmx-users] concatenate md files

Justin A. Lemkul jalemkul at vt.edu
Sun Jul 24 20:55:34 CEST 2011

R.Vidya Rajendran (10PHD013) wrote:
> Dear Friends,
> I am doing simulation of a system containing a protein (T4 lysozyme
> L99A/M102Q) in complex with a ligand with the help of Justin
> tutorials.
> I ran following commands to perform production run (1000ps)
> grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -n index.ndx -o md_0_1.tpr
> mdrun -deffnm md_0_1
> But in between my computer got switched-off. My simulation is in half
> way (500ps).
> How i can concatenate the files to restart the simulation from 500ps.




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


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