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Re: [ESPResSo] Re: Radius of Gyration
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo] Re: Radius of Gyration |
Date: |
Wed, 12 Dec 2007 10:03:36 +0100 |
User-agent: |
KMail/1.8.2 |
On Wednesday 12 December 2007 09:15, Limbach, Hans Joerg, LAUSANNE, NRC-FS
wrote:
> Dear Lorenzo,
>
> 1 Espresso is a molecular DYNAMICS program, that's one of the reasons it
> gives back the real coordinate (and not the folded one) by default. This is
> important for example when you want to calculate a mean square
> displacement.
If you use part <p> print folded, you can get the folded coordinates at
Tcl-level. However, as said before, for analysis the folded coordinates are
almost never a good idea, you need more clever tricks to determine a
reasonable folding (see e.g. Olaf's reply).
Axel
--
Dr. Axel Arnold
FOM Institute for Atomic and Molecular Physics
Kruislaan 407 Phone: +31 20 6081 275
1098 SJ Amsterdam, The Netherlands E-mail: address@hidden