AMBER Archive (2004)

Subject: Re: AMBER: Phosphoserine parameters

From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Tue Sep 28 2004 - 18:53:27 CDT

Did you try antechamber? Looking at the gaff paper I get the impression
the parameters you need might be covered by this force field:

Junmei Wang et al., J.Comp.Chem. 25 (2004), 1157-1174

Oliver

Venkata S Koppuravuri wrote:
> Hi all,
> We are constructing prep and frcmod files for phosphoserine ( singly
> negative and doubly negative phosphate) and we are having problems finding
> the following parameters (in both charge states)
>
> 1. The charges on the oxygen atoms as well as on the phosphorous
>
> 2. The harmonic force constant for the bond P-O
>
> 3. The harmonic force constant for the angles
> O-P-O
> O-P-O2
> OH-P-O
> CT-OH-P
>
> Can anybody provide us with the parameters or direct us to the pertenent
> reference.
>
> Thanks
> -Venkat
>
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-- 
________________________________________________________________

Oliver Hucke, Dr.
Biomolecular Structure Center   Health Sciences Building - K418C
Dept. of Biochemistry           1959 NE Pacific St.
University of Washington        phone: (206) 685 7046
Box 357742                      fax  : (206) 685 7002
Seattle, WA 98195-7742          email: ohucke_at_u.washington.edu
________________________________________________________________

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