VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed Sep 13 2006 - 14:24:10 CDT

On 9/13/06, dimka <newyorkdimka_at_gmail.com> wrote:
> Hello All,
>
> The new RDF plugin supports PBC, but does it change the box dimensions
> at each step like in NPT-generated trajectory?

yes. but they have to be known to VMD, i.e. either stored within
the trajectory file or set manually (by reading and applying the
box geometry from an .xst file).

please have a look at the documentation of the measure gofr
command, where is used to do the legwork. the gui is just a
wrapper around it.

cheers,
   axel.

>
> Dima
>
> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.