[AMBER] Polarization Scaling Down

From: Ivan Gladich <igladich.purdue.edu>
Date: Thu, 18 Mar 2010 10:02:52 -0400

Dear all
     I am running a simulation with several ions and small molecules in
POL3 water using AMBER 10.
It is happen very often that my simulations crashes due to the phenomena
of polarization-catastrophe.
The solution of the problem is to remove the linear dependence with the
 electric field and to introduce a scaling down of the polarizability
when the electric field strength overtake a certain value (e.g.,
Petersen et. al. 2005,J.Chem.Phys B.).

I am trying to figure out if this utility is automatically implemented
in Amber10.
Thanks for any possible help or hint.


Ivan Gladich, Ph.D.

Dreyfus Postdoctoral Fellow
Department of Chemistry
Purdue University
560 Oval Drive, box 140
West Lafayette
IN 47906 USA

Room: 265C
e-mail: igladich.purdue.edu
web page: http://web.ics.purdue.edu/~igladich/


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Received on Thu Mar 18 2010 - 07:30:02 PDT
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