[AMBER] Problem regarding radial command

From: Saikat Pal <saikatpaliitg.yahoo.com>
Date: Wed, 31 Oct 2018 12:01:13 +0000 (UTC)

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 Wed Oct 31 2018 - 05:30:02 PDT
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