AMBER Archive (2004)

Subject: Re: AMBER: dielectric constant

From: Martin Lepsik (
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

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