[gmx-users] changing the time step with tpbconv
OZENGIN at KU.EDU.TR
Fri Mar 21 17:14:32 CET 2008
Thank you David, for your quick reply. However, I could not understand the reason why I have to turn on unconstrained_start option.
From: David van der Spoel <spoel at xray.bmc.uu.se>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Date: Fri, 21 Mar 2008 17:03:06 +0100
Subject: Re: [gmx-users] changing the time step with tpbconv
OZGE ENGIN wrote:
> Hi all,
> I am performing an 80-ns simulation. During the optimization of the parameters that were used in this run, I had performed some small test simulations, and used short frequency values to write the velocities. Unfortunately, I did not change this value into a bigger one before starting the main (longer) simulation. Consequently, I want to change the time step and use tpbconv to restart.
> Is there any way to do that?
not with tpbconv, but with grompp -t -e -s -o you can do the same (with
a new mdp file where you have to turn on unconstrained_start and to turn
> Thanks in advance...
> Ozge Engin
> Computational Science & Engineering
> Koc University
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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