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

[Mark Abraham]

Hi,

Time gap of what? All this is set by your mdp options, so if you want help
we're going to need to know what they are, and what makes you think what
you've done "didn't work" :-)

Mark

On Tue, 18 Oct 2016 22:13 Smith, Micholas D. <smithmd at ornl.gov> wrote:

> 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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