[gmx-users] About gromacs run...
henryynag at yahoo.com
Sat Jan 2 10:37:59 CET 2010
Dear users,Happy new yera to all.
I have just a very simple query..I am running a simulation for 100 ns. I have decided to run it by 10 ns step of each. In every run, the gromacs generated confout.gro file, the traj.trr, traj.xtc, md.log , ener.edr file, state.cpt etc. The next time when i run the simulation for the next 10 ns , I have edited the em.mdp file and just change the tinit to the last time that i was run and the nsteps to 5000000 for 10 ns. And the command i used for grompp is ...
grompp -f em.mdp -c confout.gro -p topol.top -o topol.tpr
And then it will generate the topol.tpr file. and the command is then
My question is is that oaky ... or I have to use any more file in the grompp command like that traj.trr or state.cpt for tracking velocity??
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