[AMBER] Amber SHAKE error when running REMD

From: 변진영 <byunjy0614.gmail.com>
Date: Mon, 20 Jul 2020 15:56:58 +0900

Hi amber users,

I have tried to running REMD with protein-ligand complex system.
As I’m a new user in amber, I followed the procedure in Amber tutorial ‘Replica Exchange Simulations’
But I encountered the error below in equilibrate.mdout file:
   Coordinate resetting (shake) was not accomplished within 3000 iterations

As the result I searched, It might be from the bad configuration or system is blow up.

Please let me know what I miss……

Thank your for your reply in advance :)
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Received on Mon Jul 20 2020 - 00:00:03 PDT
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