Re: [AMBER] [EXTERNAL] Calculation of RDF around a fixed position in space

From: Roe, Daniel \(NIH/NHLBI\) \[E\] via AMBER <"Roe,>
Date: Fri, 17 Jun 2022 16:48:16 +0000


I just added this feature to the GitHub ( version of cpptraj (version 6.8.1) via the new keyword 'toxyz <x>,<y>,<z>'. So for example to calculate the RDF for water after recentering the system on the origin (0, 0, 0):

parm ../tz2.truncoct.parm7
trajin ../
autoimage origin
radial out wat.origin.agr 0.25 15.0 :WAT.O toxyz 0,0,0

Hope this helps,


From: angad sharma <>
Sent: Tuesday, June 14, 2022 1:46 PM
Subject: [EXTERNAL] [AMBER] Calculation of RDF around a fixed position in space

Dear AMBER community,

I want to calculate the RDF around a fixed point in space other than atoms.
Is there any option available in CPPTRAJ to do this?
I would be very thankful for any help.


Angad Sharma
School of Computational & Integrative Sciences,
Jawaharlal Nehru University
New Delhi-110067
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Received on Thu Aug 04 2022 - 13:32:09 PDT
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