Thank you both for the answers, guess I have too low of a frame count on the
earlier simulation by a colleague, gonna set up the simulation again with more
frames being logged. :)
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Hi,
Running
gmx check -f your.file
will tell you what is in your file. You can't get it to create data for the
frames you have never saved anywhere. The nstxout option doesn't mean "save
everything but later only show me frames at this interval" :-)
Mark
On Wed, 19 Oct 2016 07:58 Marko Sever
Thanks. Still I was told that even if i set the "output frequency of frames"
the .trr should contain more finer grained data?
What file can I show you, that you can see more out from it?
Regards,
Marko
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romacs.org_gmx-users-boun...@maillist.sys.kth.se <
> gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Marko
> Sever
> Sent: Tuesday, October 18, 2016 3:56 PM
> To: gromacs.org_gmx-users@maillist.sys.kth.se
> Subject: Re: [gmx-users] How to decrease the time gap between f
Sever
Sent: Tuesday, October 18, 2016 3:56 PM
To: gromacs.org_gmx-users@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
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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Hi Marko,
Unless you saved your trajectory at a 1picosecond/frame saving rate, you won't
be able to reduce the "gap" from 20ps to 1ps.
-Micholas
===
Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecu
