Re: [AMBER] Questions about restarting REMD simulations

From: Jason Swails <jason.swails.gmail.com>
Date: Fri, 10 Oct 2014 15:41:17 -0400

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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Received on Fri Oct 10 2014 - 13:00:02 PDT