Hi,
Unfortunately the center1 and center2 keywords are mutually exclusive right
now. I'll add center1 && center2 as a feature request on the cpptraj GitHub
website.
-Dan
On Wed, Oct 31, 2018 at 8:01 AM Saikat Pal <saikatpaliitg.yahoo.com> wrote:
> Dear all,
> Is it Possible to calculate RDF both the solvent and solute center of mass
> or center of geometry ??I have used both the center1 and center2 but it
> shows error. [radial il-100-reduce-chl-ure-cog-rdf.dat 0.1 35.0 :CHL&!.H=
> :URE&!.H= volume center1 center2]
> Warning: DataSet 'center2' already present.
> Error: Could not allocate RDF data set.
>
>
>
> Thanks and Regards,
> Saikat Pal
>
>
>
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Received on Mon Nov 05 2018 - 07:30:04 PST
