On Mon, Dec 21, 2015, Fabian gmail wrote:
>
> Maybe I have a trivial question, but I would like to know if I do run 10
> ns in say 5 x 2 ns runs, I guess I need to use ig = -1 only in the first
> one or in the equilibration stage only to get different samplings for
> let’s say 3 different such full runs (min + equil + prod) correct?
If you are using the Langevin thermostat (ntt=3), you should *always* set
ig=-1. If you are doing a restart calculation and using ntt=0 or 1, then the
value of ig becomes irrelevant.
....dac
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Received on Mon Dec 21 2015 - 05:30:06 PST
