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
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 13 2014 - 04:00:04 PST
