AMBER Archive (2009)

Subject: [AMBER] (no subject)

From: Beale, John (jbeale_at_stlcop.edu)
Date: Tue Feb 17 2009 - 07:02:25 CST

I am doing MD on a protein in explicit water. I would like to determine
if, during the simulation, there are single water molecules bridging
amino acid functional groups. How can I strip off the bulk water and
leave the water molecules directly associated with the protein in place?

 

John Beale

 

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber