On Wed, Aug 31, 2016, windy wrote:
>
> I would edit the original prmtop file directly used by the fixed
> simulations and I update the substrate charge in the section of
> "%FALG CHARGE" to the new charge. Is anything else would also be
> updated? In other words, is there any other section related to the
> CHARGE and must updated along the new charge?
This should be fine. The parmed program has the "change" command, which
can make it easier to carry out such prmtop editing.
...dac
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Received on Wed Aug 31 2016 - 06:00:04 PDT
