Dear AMBER developers,
I would appreciate it very much if someone in the future add a useful command in ptraj that would enable me to extract only certain snapshots of a trajectory in which one or more water molecules (user should also have an option with numbers, like one to infinity would be nice !) within a H-bonding distance to a defined atom(s) in a binding site or on a bound ligand and recompile those selected snapshots into a new trajectory. This idea would get me a good paper I believe.
best regards,
Jenk.
Cenk Andac, M.S., Ph.D. Student
School of Pharmacy at
Gazi University-Ankara Turkiye
Address: Bandirma Sok. No:6
Etiler, Ankara, 06330 Turkey
Cell: +90-(536)-4813012
E-Mail:cenk_andac.yahoo.com
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Received on Wed Apr 18 2007 - 06:07:36 PDT
