Re: restarting a simulation

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Sep 09 2008 - 09:04:26 CDT

If you read a periodic cell from an xsc restart file, this properly sets
up a periodic system -- indeed, if you provide an extendedSystem file
the basis vectors present in the config file will be ignored.
Best,
Peter

Raul Araya wrote:
> Dear NAMD users:
>
> I restarted a simulation using binvelocities, bincoordinates and the
> xsc file from the previus simulation, but I forgot to comment in the
> config file the part where one defines the initial cell basis vectors.
> Does NAMD overrrides this and uses the basis vector that are read from
> the XSC restart file? is this going to cause errors or make my
> simulation useless? Please help...
>
>
> --
> Raúl Araya Secchi
> B.Sc Molecular Biotechnology.
> Molecular Biotechnology Engineer.
> Centre for Bioinformatics CBUC,
> Faculty of Biological Sciences, P. Universidad Catolica de Chile
> Portugal # 49 – ZIP 6513492 Santiago – Chile Phone: + 56 2 6862269;
> http://www.cbuc.cl
>

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