AMBER Archive (2004)

Subject: Re: AMBER: TIP4P

From: David A. Case (case_at_scripps.edu)
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
water.

> 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.

...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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            |    http://www.scripps.edu/case
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