AMBER: Request for addition of a useful command in ptraj module of AMBER

From: Cenk Andac <>
Date: Tue, 17 Apr 2007 10:18:30 -0700 (PDT)

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,



   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

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Received on Wed Apr 18 2007 - 06:07:36 PDT
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