Re: water parameters+TIP3 water model

From: jim caldwell <>
Date: Tue 19 Jun 2001 11:52:04 -0700 (PDT)

What do you mean the "AMBER parameters for water" ?
The parameters in the usual parm9x Cornell et al.
force fields are TIP3P.


On Mon, 18 Jun 2001, Satyavani Vemparala wrote:

> Hi,
> while simulating water, i used the parameters from the TIP3 model(
> ref:Jorgensen et al. J.chem.Phys vol.79,1983). I had no problem. But since
> i have an interest in simulating biological systems in water, i used the
> AMBER parameters for water, but had some pathological problems. The LJ
> repulsion parameters between oxygen-oxygen 'seems' to be unable to counter
> the huge attraction between hydrogen and oxygen( of two different water
> molecules). Why is that so?.. i other words why were the parameters for
> the Lennard-Jones potential changed in AMBER?
> Can i use TIP3 water parameters and for protiens AMBER parameters?
> it essential to use AMBER parameters for both proteins and water?
> Thanks
> vani

James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email)
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
Received on Tue Jun 19 2001 - 11:52:04 PDT
Custom Search