Dear amber users,
How to avoid intra-residue interaction during RDF
calculation using ptraj?. For e.g, say I have a box contains 200 water
molecules( atom names as follows,H1-O1-H2) and I would like to calculate the
radial distribution of O1 with H2.
radial O1_H2 0.05 20.0 :WAT.O1 :WAT.H2
But I want to make sure that the ptraj won't count the O1-H2 interaction
within the same residue. Can anyone help me in figure out this problem.
Waiting for valuable reply
Thanks in advance
Aneesh
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Received on Mon Jul 06 2009 - 11:20:02 PDT
