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.
http://www.gromacs.org/Documentation/How-tos/Doing_Restarts
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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