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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
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On Wednesday 12 December 2007 09:15, Limbach, Hans Joerg, LAUSANNE, NRC-FS 
> 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).


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

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