[gmx-users] Extending MD run

[Justin A. Lemkul]

Check out:

http://wiki.gromacs.org/index.php/Doing_Restarts

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.

-Justin

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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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