Re: Do I need to use an xsc file to restart a simulation in NVT?

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Jun 28 2006 - 14:09:13 CDT

In this case you don't need the xsc file; just leave your periodic cell
definitions exactly the same as they were in the original config file.
Peter

Ana Celia Araujo Vila Verde wrote:
> Dear NAMD users,
>
> I am restarting a simulation that was performed in the NVT ensemble.
> Do I need to use the xsc file in my restart simulation?
>
> I have thought about this and my guess is "no", because the simulation
> cell does not change its shape in an NVT simulation. However, I'd like
> to confirm this before I continue. I have read the manual and searched
> the archives in the NAMD list but I could not find any information
> about this.
>
> Thank you in advance for everyone's time and attention. Best regards,
>
> Ana
>
> _________________________________
> Ana CÚlia Ara˙jo Vila Verde
> Penn State University
> Department of Chemical Engineering
> Fenske Laboratory
> University Park, PA 16802
> USA
>
>
> Phone: +(1) (814) 863-2879
> Fax: +(1) (814) 865-7846
> avilaverde_at_engr.psu.edu <mailto:avilaverde_at_engr.psu.edu>
> http://www.che.psu.edu/Faculty/JMaranas/group/avv.html
> http://www.gfct.fisica.uminho.pt/Members/acvv
> _________________________________
>

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