What if the restart file is binary?
Thomas
On 8 February 2013 15:19, David A Case <case.biomaps.rutgers.edu> wrote:
> On Fri, Feb 08, 2013, Thomas Evangelidis wrote:
> >
> > I want to start a second simulation from some point of the first one with
> > different velocities, but I also need to reset the TIME(PS). Is there any
> > way to do that either on the fly or "post hoc" with ptraj?
>
> I'm sure I don't really understand what you are trying to do, but the
> starting
> time is on the second line of a restart file. You could edit that to
> change
> it. This would only affect what is printed in the "mdout" output file;
> ptraj
> doesn't have a concept of the absolute origin of time: it just reads in
> trajin
> files as specified in its input.
>
> ...dac
>
>
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--
======================================================================
Thomas Evangelidis
PhD student
University of Athens
Faculty of Pharmacy
Department of Pharmaceutical Chemistry
Panepistimioupoli-Zografou
157 71 Athens
GREECE
email: tevang.pharm.uoa.gr
tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Fri Feb 08 2013 - 07:30:02 PST
