Re: [AMBER] Polarizing solute in non-polarizing solvent

From: case <>
Date: Thu, 26 Dec 2013 10:00:18 -0500

On Tue, Dec 24, 2013, Hemant Gangwar wrote:

> I am trying to do simulation with polarizing force field (ff02.pol.r1) in
> non-polarizing solvent (TIP3P). As manual suggests, this is possible.
> However, I am not able to setup my input files to do? I am facing following
> issues-
> 1- Which leaprc file to be used, sourcing two files will result in overwrite

I'm unclear about your question here: which "two files" are you referring to?
The leparc.ff02.pol.r1 file should be all you need. In fact, the default
water model there is TIP3P (non-polarizable). You need to specify something
like POL3 to get a polariable solvent.

> 2- Which flag should be used in input file to specify that only solute
> atoms are polarizable?

This is determined automatically by whether there are non-zero
polarizabilities on the sovent atoms.

...good luck...dac

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Received on Thu Dec 26 2013 - 07:30:02 PST
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