AMBER Archive (2003)

Subject: Re: EWALD

From: David A. Case (case_at_scripps.edu)
Date: Sun Mar 09 2003 - 16:10:40 CST


On Sun, Mar 09, 2003, Yuguang Mu wrote:
>
> When I check how the EWald works in AMBER 6 I just run a trival system,
> a water molecule in a big box, 20*20*20
> using cutof 9 with sander, just a minimization.
>
> I found the energy ouput , surprised to me that there is even a vwd term.

It doesn't sound like this should be happening; we would need more details
(e.g. actual input files) to figure out what is going on. What is your
value of vdwmeth? If this is turned on, you would get a vdW term, although
it would not be accurate, since it assumes a continuous density.

..dac

-- 

================================================================== 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 ==================================================================