Dear Carlos ,
Thank you so much!
Wang
> -----原始邮件-----
> 发件人: "Carlos Simmerling" <carlos.simmerling.gmail.com>
> 发送时间: 2015年5月5日 星期二
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] Is it necessary to cap the N and C terminal using ACE and NHE in tleap?
>
> You can do either. The best choice is to simulate the same as the
> experiment you are trying to help understand, or the system you are trying
> to predict.
> On May 5, 2015 3:09 AM, "Wang Moye" <wangmoye13.mails.ucas.ac.cn> wrote:
>
> >
> >
> >
> >
> > Hello everyone:
> >
> >
> >
> > I want to load a pdb file in amber12 through the tleap. I check the
> > manul, it says that there are special N- and C-terminal cap residues which
> > can be used to neutralize the N and C-terminal in peptide chains when the
> > defaults (NH+ 3 for the N-terminal and COO- for the C-terminal) are not
> > appropriate. Is it necessary for a PDB file? If I don’t cap the N and C
> > terminal, my structure would be effected or not?
> >
> >
> >
> > Thank you!
> >
> >
> >
> >
> >
> > Wang moye
> >
> > Chinese Academy of Sciences
> >
> >
> >
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--
王漠野
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Received on Tue May 05 2015 - 18:30:02 PDT
