Thank Justin,
Still I am wondering about the grompp option, 'cause this is what I use
most. You my also say I am invested in this (in CPU time manner).
Itamar
Justin A. Lemkul wrote:
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 <[EMAIL PROTECTED]>:
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
[EMAIL PROTECTED] | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
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