Dear Carlos,
Fine, thank you for your help.
> -----原始邮件-----
> 发件人: "Carlos Simmerling" <carlos.simmerling.gmail.com>
> 发送时间: 2014年11月13日 星期四
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] The question about REMD exchange ratio
>
> Yes this is correct, the ratio is reset at the start.
> On Nov 13, 2014 1:44 AM, "王漠野" <wangmoye13.mails.ucas.ac.cn> wrote:
>
> >
> >
> >
> > -----原始邮件-----
> > 发件人: "王漠野" <wangmoye13.mails.ucas.ac.cn>
> > 发送时间: 2014年11月3日 星期一
> > 收件人: amber <amber.ambermd.org>
> > 抄送:
> > 主题: The question about REMD exchange ratio
> >
> >
> >
> >
> > Dear AMBER users,
> >
> > I had a REMD process with amber. One simulation time is not enough and I
> > restarted the simulation of second times . I fixed the **.mdin files. Reset
> > the parameters irest=1, ntx=5 and the groupfile commands were as follows:
> >
> > -A -rem 1 -remlog rem2.log -i remd.mdin.00X -o remd2.mdout.00X -c
> > remd2.rst.00X -r remd2.rst.00X -x remd2.mdcrd.00X -inf remd2.mdinfo.00X -p
> > protein.prmtop
> >
> > The simulation ended normally. Then I checked the rem.log file and the
> > rem2.log file. Then I found that the exchange ratios was inconsecutive. The
> > followed picture was the screen capture of my rem.log file and my rem2.log
> > file:
> >
> >
> >
> >
> >
> >
> >
> >
> > It is a normal performance that the exchange ratios were changed from 0?
> > Did I do something wrong or set the parameters improperly? Here I also
> > paste my **.mdin parameters.
> >
> >
> >
> > Is there anyone who knows the mistakes? Or the exchange ratios in amber
> > restart REMD simulations are just how it is like this? Please let me know.
> > Thank you !
> >
> > Wang moye
> >
> > University of Chinese Academy of Sciences
> >
> >
> >
> >
> >
> >
> > --
> > 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 Thu Nov 13 2014 - 18:00:02 PST
