Re: TIP4 water model NAMD

From: Mehdi Bagheri-Hamaneh (mehdi.bagheri-hamaneh_at_case.edu)
Date: Wed Nov 26 2008 - 12:15:01 CST

Thanks very much for the reply. I have two questions:

1) What force field should I use with TIP4?
2) Is possible to use TIP4 in NAMD with the CHARMM force field? I want
to give it try if possible.

Yours,

Mehdi

----- Original Message -----
From: Axel Kohlmeyer <akohlmey_at_cmm.chem.upenn.edu>
Date: Wednesday, November 26, 2008 12:23 pm
Subject: Re: namd-l: TIP4 water model NAMD
To: Mehdi Bagheri-Hamaneh <mehdi.bagheri-hamaneh_at_case.edu>
Cc: namd-l_at_ks.uiuc.edu

> mehdi,
>
> you should not do this.
> CHARMM has been parameterized for its own version of TIP3P
> and using a different water potential would break the delicate
> balance of parameters wrt solvation.
>
> cheers,
> axel.
>
> On 11/26/08, Mehdi Bagheri-Hamaneh <mehdi.bagheri-
> hamaneh_at_case.edu> wrote:
> > Hi all,
> >
> > How can I use TIP4 water model in NAMD in conjunction with CHARMM
> > force field? I appreciate your help very much.
> >
> > Yours,
> >
> > Mehdi
> >
> >
>
>
> --
>
=======================================================================
> Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu
> http://www.cmm.upenn.edu Center for Molecular Modeling --
> University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-
> 6323tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-
> 898-5425
>
=======================================================================
> If you make something idiot-proof, the universe creates a better
> idiot.
>

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