AMBER Archive (2009)

Subject: Re: [AMBER] Parameters for HYP and CGU

From: Rilei Yu (yulaomao1983_at_yahoo.com.cn)
Date: Wed Dec 16 2009 - 23:58:26 CST

Hi Dr. Adrian,
Thanks for your suggestion, and my problem has been solved!

Rilei Yu

--- 09年12月17日，周四, Adrian Roitberg <roitberg_at_qtp.ufl.edu> 写道：

发件人: Adrian Roitberg <roitberg_at_qtp.ufl.edu>
主题: Re: [AMBER] Parameters for HYP and CGU
收件人: "AMBER Mailing List" <amber_at_ambermd.org>
日期: 2009年12月17日,周四,上午11:27

I do not know what CGU is, but there are published HYP parameters by
Pande's group for instance. You would need to create your own frcmod and
lib files for this.

Adrian

Rilei Yu wrote:
> Dear amber users,
>
> I have a peptide that contains HYP and CGU residues. And I cannot use leap to save them. Do any one know is there any force field in amber that can do this? Now, I used ff03 and gaff, but i failed do that.
>
> Furthermore, can anyone give me some suggestions that I help me solve my problem?
> Thanks for your help!
> Rilei Yu
>
>
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-- 
                           Dr. Adrian E. Roitberg
                             Associate Professor
                            Quantum Theory Project
                           Department of Chemistry

                 Senior Editor. Journal of Physical Chemistry
                          American Chemical Society

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu

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