[gmx-users] Extending MD run

Justin A. Lemkul jalemkul at vt.edu
Mon Nov 19 01:38:46 CET 2007

Check out:


I think the tpbconv tool might be of more use in your case.  Choose a frame that
is present in both your .edr and .trr, and specify this time as your restart
point with the -time option.


Quoting Itamar Kass <ikass at uq.edu.au>:

> Hi all,
> In gromacs if you want to extend your run you can do something like
>  > grompp_d -f md.mdp -c MD1.gro -p mol.top -t rom_MD1.trr -e
> from_MD1.edr -o for_MD2.tpr
> Now my question is, what happen if the trr file ends at 400ps and the
> edr file ends at 399ps? Will it use the trr alone and forget about the
> edr file?
> And another one, what it gets from the edr file? After all, the
> information it needs is position and velocities from the trr file.
> Best,
> Itamar
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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