[AMBER] About two amber REMD simulation problems

From: 毛君 <junmaozb.foxmail.com>
Date: Wed, 17 Jun 2020 15:26:42 +0800

Hello everyone!&nbsp; &nbsp; &nbsp; &nbsp;There are some problems when I do REMD simulation and I need&nbsp; help！
Firstly，I must do the simulation&nbsp; restart every 72h due t o cluster settings the task just run no more than three days, otherwise it will be killed。I don’t know whether frequent restarting tasks will affect the accuracy of the&nbsp; REMD simulation, and what should I pay attention to when restarting? Can I still use the original input file？
Secondly， it possible to use a similar but different PDB&nbsp; &nbsp;file after clustering as an input file for a REMD simulation?
These two problems troublesome to me and I hope you can help!
Thank you for your attention to this matter.

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Received on Wed Jun 17 2020 - 00:30:04 PDT