AMBER Archive (2007)

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

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Tue Apr 17 2007 - 12:18:30 CDT

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_at_yahoo.com

       
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