On Tue, Jul 04, 2017, Daniela Rivas wrote:
>
> I'm a new amber user and I'm having problems running heating after
> minimization. I didn't have any issues when running the minimization with
> MPI, but I'm having problems when trying to continue with heating.
Bill is correct: divide-and-conquer or simplification is a key to debugging.
Start with *short* simulations (nstlim=50) setting ntpr=1. Run in serial
mode. Study the mdout file carefully for anything that looks odd. Since you
have such complex restraints, try removing them to see if that changes
anything.
...good luck....dac
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Received on Tue Jul 04 2017 - 07:30:02 PDT
