On 7/26/12 9:59 PM, Andrew DeYoung wrote:
Hi,
I would like to extend a run. I ran a 10 ns simulation, and I would like to
run the simulation for an additional 10 ns. Normally I would do this with
the following two commands:
tpbconv -s topol_old.tpr -o topol_new.tpr -extend 10000
mdrun -cpi checkpoint_old.cpt -s topol_new.tpr -noappend
where topol_old.tpr is the original .tpr file and checkpoint_old.cpt is the
last checkpoint file saved in the original run. (The -noappend option means
that the additional 10 ns (t = 10 ns to t = 20 ns) will be put in a separate
.trr file.)
However, I am running out of disc space and I would like to reduce the
frequency with which I save configurations; I would like to use nstxout =
200 instead of nstxout = 50 as in the original run. Is there any way that I
can use tpbconv or a similar utility to change the value of nstxout in
topol_old.tpr?
Use grompp with the desired output settings, passing the .cpt file to the -t
flag to preserve the ensemble.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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