AMBER Archive (2009)

Subject: Re: [AMBER] Radius of Gyration

• Previous message: Ross Walker: "RE: [AMBER] MKL error ?"
• In reply to: Beale, John: "[AMBER] Radius of Gyration"
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Simply do it in terminal:

<<ptraj file.prmtop <<EOF
<<trajin file.mdcrd
<<radgyr out output_filename.dat :mask residue
<<EOF

--- On Mon, 2/2/09, Beale, John <jbeale_at_stlcop.edu> wrote:
From: Beale, John <jbeale_at_stlcop.edu>
Subject: [AMBER] Radius of Gyration
To: amber_at_ambermd.org
Date: Monday, 2 February, 2009, 11:04 PM

Can someone please tell me what is the equation to compute radius of
gyration that is used in the "radgyr" function of ptraj?

John

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• Previous message: Ross Walker: "RE: [AMBER] MKL error ?"
• In reply to: Beale, John: "[AMBER] Radius of Gyration"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]