Thanks Dr. Case. The file for TIP4P-EW I can find is the "dat/leap/parm/frcmod.tip4pew". This file has the mass, bond, angle, ..., but does not have the charge information. Any hint about how to make changes to the partial charges?
Thanks again.Deborah
> Date: Sat, 26 Oct 2013 08:54:23 -0400
> From: case.biomaps.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] How to use TIP4P/2005 water model
>
> On Fri, Oct 25, 2013, Deborah Howe wrote:
>
> > I want to do some simulations with TIP4P/2005 water model (Abascal
> > and Vega, J. Chem. Phys. 123, 234505 (2005) ). Can you give me some
> > suggestions on implementing this model?
>
> This is close to TIP4P/EW. Make a copy of those files, and make the necessary
> changes.
>
> ...good luck....dac
>
>
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Received on Sat Oct 26 2013 - 08:30:02 PDT
