Dear all,
thank you very much. Indeed, I also thought the energetics are
reasonable for such big system
We found the problem is in the topology of a parametrised residue
Giulia
2016-10-23 18:17 GMT-07:00 David A Case <david.case.rutgers.edu>:
> On Sun, Oct 23, 2016, giulia palermo wrote:
>>
>> Unfortunately, when mooving in NVT from the optimization, the
>> simulation crashes with the following error.
>> As you see, the energetics are pretty big!!!
>
> I don't see any error message(?) And large energies are expected for systems
> with hundreds of thousands of atoms.
>
> Have you tried short simulations setting ntpr=1? Be sure that the
> minimization step has had time to relax the system, and that the energies
> at the first step of MD match those at the last step of minimization.
>
> ....dac
>
>
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Received on Tue Oct 25 2016 - 09:30:03 PDT
