AMBER Archive (2005)

Subject: Re: AMBER: Scaling of charges in a polarizable simulation !

From: Pradipta Bandyopadhyay (pradipta_at_iitg.ernet.in)
Date: Wed Jan 19 2005 - 22:54:13 CST

Yes. But I plan to compare the results with a non-polarizable simulation
which uses ff99 charges.

I thought scaled ff99 + polarizability is closer to ff99

than ff02 + polarizability to ff99

Does it make sense?

           Pradipta

> On Wed, Jan 19, 2005, Pradipta Bandyopadhyay wrote:
>
>> 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.
>>
>
> A better recommendation is to use a charge set like those in ff02 or
> ff02EP, which have been designed for use with polariable potentials.
>
> ...dac
>
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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

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