AMBER Archive (2004)

Subject: Re: AMBER: dielectric constant

From: Martin Lepsik (lepsik_at_minea.uochb.cas.cz)
Date: Wed Jan 28 2004 - 09:42:05 CST

John wrote:
> Hello all,
>
> When we explicitly use a solvent box from amber do we have to specify the
> experimental dielectric constant or is it safe to go with the default value?
>

no, it is only for implicit solvent. With explicit water use eps=1.

  Best wishes,

Martin Lepsik
-----------
Martin Lepsik
Dept. of Molecular Modeling
Institute of Organic Chemistry & Biochemistry
Czech Academy of Sciences
phone: +420-220 183 540
fax:+420-220 183 292
e-mail:lepsik_at_uochb.cas.cz

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