[gmx-users] changing the time step with tpbconv
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 21 18:02:25 CET 2008
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 <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
> off gen_vel).
>> Thanks in advance...
>> Ozge Engin
>> Computational Science & Engineering
>> Koc University
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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
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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