Dear Amber Users,
I am trying to run tREMD in implicit solvent, when I run with pmemd.mpi, when I run with serial sander the system has no issues. When running with pmemd.MPI, I get the error Coordinate resetting cannot be accomplished, deviation is too large.
Is anyone please able to explain why?
Best wishes,
Juliette
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Received on Wed Apr 13 2022 - 02:30:03 PDT
