[AMBER] Questions about restarting REMD simulations

From: 王漠野 <wangmoye13.mails.ucas.ac.cn>
Date: Fri, 10 Oct 2014 14:25:58 +0800 (GMT+08:00)

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 Thu Oct 09 2014 - 23:30:02 PDT
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