Thanks, I'll give it a try.
Daniela.
>> On 5 Jul 2017, at 12:02 am, David Case <david.case.rutgers.edu> wrote:
>>
>> 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 - 17:30:03 PDT
