AMBER Archive (2007)

Subject: Re: AMBER: question about charge of prmtop file

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Tue Oct 23 2007 - 10:41:09 CDT

Hi Wang,Ying,

the atomic charges in the prmtop file are the partial charges multiplied
by 18.2223. This is done for performance I guess and one of the reasons
why I refer to the prmtop files as almost human-readable. See also

http://amber.scripps.edu/Questions/units.html

Regards,

Thomas

Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA

On Tue, 23 Oct 2007, WANG,YING wrote:

> Hi, Dear all,
> I have a question about the unit of the charge values of the atoms of the
> .prmtop file. Could any body tell me what's the unit? It is not e.u. and it
> also doesn't look like coulomb. Thanks very much!!
>
> Have a good day!
>
>
>
>
>
>
> --
> WANG,YING
>
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