From: Igor Petrik (petrikigor_at_gmail.com)
Date: Fri Feb 19 2010 - 06:09:57 CST
Hello NAMD Developers/Knowledgeable folk,
I understand that Drude polarizability is supported by CHARMM (
http://www.charmm.org/html/documentation/c32b2/drude.html ) and is at
least partially implemented, though perhaps not "supported" in NAMD;
however I cannot find much information on implementing Drude
polarizability through NAMD.
Could someone list (or point me to a list of) the NAMD parameters
related to implementation of Drude polarizability, or give an example
of its implementation? Any help is appreciated.
To satiate any curiosity, we would like to model "halogen bonding" interactions.
Thank you in advance,
- Igor Petrik
University of Illinois, School of Chemical Sciences
Department of Chemistry
CLSL A325, Box 74-5
600 S Mathews
Urbana, IL 61801
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