[gmx-users] Extending a simulation
Shyno Mathew
sm3334 at columbia.edu
Tue Apr 17 17:17:22 CEST 2012
Dear all,
This is the first time I am trying to extend a run in gromacs.
I read in the gromacs website following are the steps to used for this
purpose:
tpbconv -s previous.tpr -extend timetoextendby -o next.tpr
mdrun -s next.tpr -cpi previous.cpt
So this means I don't need to modify the .mdp file at all?
For instance, what about these two parameters: tinit, continuation
I thought tinit has to be changed to time last time step of previous run
and continuation has to be set to 'yes'.
thanks
Shyno
--
Shyno Mathew
PhD student
Department of Chemical Engineering
Columbia University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120417/da857a97/attachment.html>
More information about the gromacs.org_gmx-users
mailing list