Yes. Cpptraj can do this via the 'rdf' command and the
'byres1'/'byres2'/'bymol1'/'bymol2' keywords, where 'byresX' means the
use the centers of mass of residues in mask X and 'bymolX' means the
same thing but by molecule.
Hope this helps,
-Dan
On Fri, Mar 8, 2019 at 1:58 AM Saikat Pal <saikatpaliitg.yahoo.com> wrote:
>
>
> Dear all,I want to calculate RDF using the center of mass of a molecule (not the center of geometry) and also the center of mass of both the considering molecule. Is it possible in AMBER?
> Thanks and Regards,
> Saikat Pal
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 11 2019 - 11:30:02 PDT
