AMBER Archive (2008)

Subject: Re: AMBER: 3fe-4s cluster parameter file generation

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Sep 16 2008 - 14:36:24 CDT

> > WARNING: There is a bond of 3.265214 angstroms between:
> > ------- .R<F3S 1453>.A<S3 3> and .R<F3S 1453>.A<S4 4>
> > WARNING: There is a bond of 3.432639 angstroms between:
> > ------- .R<F3S 1453>.A<S2 2> and .R<F3S 1453>.A<S3 3>
>
> Looks like you have some long bonds in your prep file - do these agree
> with experiment?

Note that you have S2-S3 and S3-S4 bonds. That doesn't match the
topology picture you sent, which has alternating S/Fe in a ring.

Bill
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu