Dear ,
Thomas Cheatham III
After doing like that way, I think that I need to avarage all the RDF for
over all behaviour. is it right?
On Wed, Sep 5, 2012 at 10:21 PM, Thomas Cheatham III <tec3.utah.edu> wrote:
>
> > I want to calculate inter molecule RDF between oxygen and and hydrogen of
> > urea. Therefore I have used the following command line.
> >
> > radial Ou-Hu .1 18 :URE.O :URE.H*
> >
> > But , The command line calculating the intra molecular RDF.
> >
> > can anyone suggest me, How to remove the intra molecular RDF ?
>
> The code would have to modified to avoid intramolecular interactions
> between the two atom selections as this is not implemented... We'll
> consider it as a feature request.
>
> In the meantime, I would just look at select urea O's to all H's or visa
> versa to get similar information. For example, if urea is residues 1-1000
>
> radial Ou1-Hu .1 18 :1.O :2-1000.H*
> radial Ou2-Hu .1 18 :2.O :1,3-1000.H*
>
>
> --tec3
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 05 2012 - 12:00:02 PDT
