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
