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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Oct 23 2016 - 18:30:03 PDT
