Partial charges are in the library files in the dat/leap/lib directory.
Best,
James
On Sat, Oct 26, 2013 at 11:20 AM, Deborah Howe <deborah.howe.outlook.com>wrote:
> 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 - 09:00:03 PDT
