OK,I get it.Wtih Amber10 this problem cannot be solved suitably indeed.Thank you very much.
wangmoye
> -----原始邮件-----
> 发件人: "Jason Swails" <jason.swails.gmail.com>
> 发送时间: 2014年10月11日 星期六
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] Questions about restarting REMD simulations
>
> Also, in addition to what Dan said, I *strongly* encourage you to upgrade to AmberTools 14. Sander is freely available in that package and the REMD functionality as a whole is drastically expanded compared to what is available in Amber 10.
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
> > On Oct 10, 2014, at 2:25 AM, 王漠野 <wangmoye13.mails.ucas.ac.cn> wrote:
> >
> >
> >
> >
> >
> > Hello,
> >
> > I met a problem in my REMD process,could anyone help me please?
> >
> > I am trying to restart a replica-exchange MD simulation. But this is the message I get in the rem.out.xxx files.
> >
> > TEMPERATURES OF 2 REPLICAS MATCH!
> >
> >> NOT ALLOWED FOR TEMPERATURE REMD
> >
> > In other replays someone said that check the header in the restart files to see if they are all the same time stamp.I read my restart files I found that there was nothing wrong with them.What should I read in the files so that I can find the errors? And my job was killed during the process.With this condition,what should I do with my restart files and how to resart the REMD process normaly? I am using the Amber10 now.
> >
> > Thank you!
> >
> > Wangmoye
> >
> > University of Chinese Academy of Sciences
> >
> > E-mail:wangmoye13.mails.ucas.ac.cn
> >
> >
> >
> > --
> > 王漠野
> >
> >
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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--
王漠野
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Received on Fri Oct 10 2014 - 19:00:02 PDT
