AMBER Archive (2004)

Subject: Re: AMBER: TIP4P

From: David A. Case (
Date: Mon Feb 16 2004 - 10:36:37 CST

On Mon, Feb 16, 2004, Nikolai Smolin wrote:
> Have somebody expirience with MD simulation TIP4P in AMBER?

Yes. Amber gives the correct densities and enthalpies of vaporization at
a variety of temperatures.

> I can not understand how I can prepaed this water model for simulation?

Please see section 2.7 of the manual; there is also a test case for tip4p

> And I think frcmod file for this model wrong.
> solvents.cmd also

It would be useful to know details of what you think is wrong. Just
saying that the "frcmod file for this model [is] wrong" is not very helpful.



================================================================== David A. Case | e-mail: Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to To unsubscribe, send "unsubscribe amber" to