Re: relating to NAMD Energy Plugin scripting

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Mon Jul 07 2008 - 12:47:25 CDT

Hi,
if you get one of the VMD 1.8.7 betas from biocore, there's a new flag
updatesel, which does precisely this (updates the atoms election every
frame). Please let me know if anything is still unclear.
Best,
Peter

bo liu wrote:
> Dear all
>
> i want to calculate interaction energies between two regions of atoms
> from the DCD file,
> the question is that how to update the atom selection each frame, and
> how to call NAMD Ebergy Plugin for calculating the energies?
>
> it wouldn't be better if any seasoned users could send me a sample to
> illustrate how to do this. anyway, i appreciate any help!
>
> regards
> --
> -Liu bo
> -----------------------------------------------------------
> Computational Biochemistry&Biophysics, Nano-bio systems: MD method;
> College of Chemistry and Chemical Engineering, Graduate University of
> Chinese Academy of Sciences, Beijing P.R. China
> Office: (86)-010-88233187
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