Hi Dr. Jason,
After loading this lib, it works well for my system.
Very thanks again!
Rilei Yu
--- 10年6月15日，周二, Jason Swails <jason.swails.gmail.com> 写道：
发件人: Jason Swails <jason.swails.gmail.com>
主题: Re: [AMBER] About md parameters for unuaual amino acid residues
收件人: "AMBER Mailing List" <amber.ambermd.org>
日期: 2010年6月15日,周二,下午1:44
Hello,
HYP is defined in the GLYCAM_amino_06.lib file. To get access to this
modified amino acid, load this library
loadoff GLYCAM_amino_06.lib
I'm assuming the charges for HYP were defined in the same way (RESP with
HF/6-31 G*).
Hope this helps,
Jason
On Tue, Jun 15, 2010 at 1:12 AM, Rilei Yu <yulaomao1983.yahoo.com.cn> wrote:
> Dear amber users,
>
> Recently, I am doing MD simulation on a system that contains some special
> residues, for example, HYP. Unfortunately, I could not use amber10 simulate
> this system (Maybe I did not load the relevant forcefield). So I just did
> everything as the tutorial did, and could run MD on my system. Although, it
> works well now, I am still interested in parameters of these abnormal
> residues. After all, I am not so confident at the accuracy of the parameters
> obtained based on manually editing (for exp, using antechamber). If the
> parameters has appeared, I hope everyone here can inform me.
>
> I am really apppreciated for your help!
>
> Rilei Yu
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Tue Jun 15 2010 - 00:30:04 PDT
