AMBER Archive (2009)

Subject: Re: [AMBER] Heme + Fe(II) + O2 + histidine parameter

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Sep 04 2009 - 02:43:00 CDT

Haining,

> My next question is that how should I set the VdW radii for Fe in
> Gaussian calculation. Is it 1.8 as default in RED?

We set the Fe radius to 1.8 in R.E.D. for Gaussian by analogy to what
is used in GAMESS-US & PC-GAMESS. This can be obviously changed in the
R.E.D. source code: See R.E.D.-III.2 lines 1705-1702.

regards, Francois

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