AMBER Archive (2004)

Subject: RE: AMBER: A torsion parameter in AMBER2003 force field

From: Yong Duan (duan_at_ucdavis.edu)
Date: Fri Oct 08 2004 - 12:41:41 CDT

This was bounced, forgot to update my new address. Fortunately, dave
already answered for me.

yong
>
> My apology again ...
> The one in the AMBER package is correct ... Should send an errata ...
>
> yong
>
> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On
Behalf
> Of Scott E. Boesch
> Sent: Friday, October 08, 2004 9:24 AM
> To: amber_at_scripps.edu
> Cc: znhuang_at_chemdept.chem.ou.edu
> Subject: AMBER: A torsion parameter in AMBER2003 force field
>
>
> Amber Users,
>
> There are inconsistent data for the torsion N-C-CT-H0 of Glycine in
> AMBER
> 2003 force field. In the paper (Duna et al. Vol 24, No. 16 Journal of
> Computational Chemistry), parameters are: 0.5607/180 and 0.0110/0. In
> the
> AMBER force field package, parameters are : 1.0607/180 and 0.0110/0. I
> am
> wondering whether 0.5607 or 1.0607 is correct. Many thanks.
>
>
>
> Scott E. Boesch Voice: 405-325-5159
> Department of Chemistry Fax: 405-325-6111
> University of Oklahoma
>
>
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