Hi,
On Tue, Nov 1, 2011 at 10:51 AM, Bruno Rodrigues <bbrodrigues.gmail.com> wrote:
>
> Do you think cpptraj can overcome this problem and re-label the molecules
> every frame?
Well, I guess it could except I haven't yet implemented the
'diffusion' command in cpptraj :-).
Implementation of a dynamic mask for certain actions is possible in
both ptraj (none currently) and cpptraj (only 'mask' currently). The
main reason it's currently not done is that it makes things awfully
slow since you have to check distances between all pairs of atoms to
determine who satisfies the mask criterion. There are also some
technical bookkeeping issues involved since the number of atoms
defined by a distance mask can and will change from frame to frame.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Postdoctoral Associate
BioMaPS Institute, Rutgers University
610 Taylor Road
Piscataway, NJ 08854
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Received on Tue Nov 01 2011 - 09:00:03 PDT
