Can someone help me
1) to calculate total number of heavy atom contacts (hydrogen atoms are
excluded) between two residue segments e.g residues22-44 and residues 54-64
during the simulation in PTRAJ or elsewhere ?
2) to calculate total number of atom-atom contacts in which two residues, i
and i+n where n>=3 are said to be in contact within a distance cut off (6
Ang)
I have gone across of "contacts" action in PTRAJ but unfortunately without
success.
Thanking you in advance,
regards,
Pranjal
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Received on Thu Dec 12 2013 - 00:00:02 PST
