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
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Ivan Gladich, Ph.D.
Dreyfus Postdoctoral Fellow
Department of Chemistry
Purdue University
560 Oval Drive, box 140
West Lafayette
IN 47906 USA
Room: 265C
Tel:765-494-5225
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
