[gmx-users] Re: RDF calculation

Keerthana S.P Periasamy keerthanasp33 at yahoo.com
Thu Mar 7 09:54:34 CET 2013


Dear all
   I have two discrete residues which are being connected together by sulfur atom in each residue. I need to find how the density varies around the residues or atoms attached with the sulfur atom and the water molecules surrounding it.  for that I created a group by selecting the two sulfur atoms using the index file. By giving RDF command Can I select the group which I created by index file as first group and the system as second group. And also is it possible to have RDF for vacuum phase simulation. 
                               Thanks in Advance
KEERTHANA


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