[AMBER] Calculation of single atom radius of gyration

From: Amy Davenport <adavenpo.ucsd.edu>
Date: Thu, 25 Oct 2012 16:02:50 -0700

> Hi,
> I am trying to calculate the radius of gyration of single atoms in a protein molecule. I used the radgyr command in ptraj, but that seems to only allow for selection and calculation of radius of gyration from full amino acid residues.
> For example, the command radgyr out radgyr_19N.dat :147 calculates the ROG for the entirety of amino acid 147.
> However, radgyr out radgyr_19N.dat :10.NZ does not calculate only for the NZ atom, it returns all zeroes. Getting rid of the @NZ gives you the full residue calculation again.
> Any help would be greatly appreciated.
> Amy Migliori, UCSD department of physics/biochemistry

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Received on Thu Oct 25 2012 - 16:30:03 PDT
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