On 3/7/13 3:54 AM, Keerthana S.P Periasamy wrote:
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
You can select any groups you want for RDF calculations, around any central
reference group you like. You can probably do in vacuo RDF, though you probably
have to use -nopbc.
-Justin
--
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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