[gmx-users] How to decrease the time gap between frames of an already made simulation

[Smith, Micholas D.]

Marko,

2fs timestep is your integration timestep, not necessarily your frame saving rate. This is defined by your integration step multiplied by the nstxout term in your simulation mdp file. In order to save every integration step you would need to have dt = 0.001 (picseconds) and nstxout = 1000 .

-Micholas

===================
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Marko Sever <Marko.Sever at ki.si>
Sent: Tuesday, October 18, 2016 3:56 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] How to decrease the time gap between frames of an already made simulation

Micholas, I think it should be 2fs the timestep if you are reffering to that? I have the .trr file its 95gb, I should be able to make a xtc with 1ps step right?

Marko
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