From: Sowmya Indrakumar <soemya.kemi.dtu.dk>
Date: Tue, 28 Mar 2017 10:35:39 +0000
Dear All,
I am trying to calculate water/solute-peptide radial distribution function g(r). I was successful in calculating the same for the water-water system and water-Cl-. (see the attached file rdf.png).
1) radial *.rdf 0.5 15 :WAT.O :WAT.O volume
2) radial *.rdf 0.5 15 :WAT.O :Cl- volume
But I am unable to calculate w.r.t to protein or any specific residue in the protein. (see attached file: protein)
I used the below command:
3) radial *.rdf 0.5 15 :WAT.O :1-40.CA,C,N,O volume
Kindly, let me know.
Regards
Sowmya
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Received on Tue Mar 28 2017 - 04:00:03 PDT
