AMBER Archive (2005)Subject: AMBER: Scaling of charges in a polarizable simulation !
From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Wed Jan 19 2005 - 10:02:37 CST
If I do a MD simulation with polarizable potential where the charges are
coming from the AMBER ff99 force field I think it is recommended to scale
those charges.
My question is what could be the scaling parameter? Is 0.8 a good value?
Thanks.
Pradipta
Dr. Pradipta Bandyopadhyay
Assistant Professor
Dept. of Biotechnology
Indian Institute of Technology, Guwahati
Phone: 91-361-258-2213 (office)
e-mail: pradipta_at_iitg.ernet.in
web: http://202.141.80.5/~pradipta/Pradipta.htm
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
|