OZGE ENGIN wrote:
Thank you David, for your quick reply. However, I could not understand the reason why I have to turn on unconstrained_start option.
That is if you want to do a continuation simulation. If the continuity
is not an issue you can leave it off.
-----Original Message-----
From: David van der Spoel <[EMAIL PROTECTED]>
To: Discussion list for GROMACS users <gmx-users@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
off gen_vel).
Thanks in advance...
Ozge Engin
=================================
Computational Science & Engineering
Koc University
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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