Re: [ESPResSo] Re: Radius of Gyration

[Axel Arnold]

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