[gmx-users] Extending MD run

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 19 02:59:56 CET 2007

Justin A. Lemkul wrote:

>> If you do this, please report what you see and I'll update the wiki page.
>>From a quick test case, it appears that -time does not override what is
> specified in the .mdp file.  For example, if tinit = 1000 in the .mdp file, but
> then I issue:
> $ grompp -f test.mdp -c conf.gro -p topol.top -t traj_1ns.trr -e ener_1ns.edr
> -time 500 -o test.tpr
> The output .tpr file starts at 1000 ps.  So I suppose one would have to nix the
> tinit line in the .mdp in order to use -time.
> -Justin

Right, well that's consistent. Easier still is to use tpbconv :-)


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