On Tue, Oct 10, 2006, Eric Hu wrote:
>
> I want to speed up my simulation with explicit organic solvent
> (acetonitrile) model. Therefore I wonder if using implicit model might
> accelerate the simulation significantly. And is there anyway to
> introduce a GB model for any solvent in amber 9?
GB has not been explicitly parameterized for acetonitrile, but might work
work reasonably well (since this solvent has a fairly high dielectric
constant). Whether or not you will see any speedups depends on the size of
the system and other input parameters -- why not just try and find out for
yourself?
...dac
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Received on Thu Oct 12 2006 - 20:36:06 PDT
