[gmx-users] concatenate md files

[Justin A. Lemkul]

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

-- 
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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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