On Thu, Oct 12, 2006, Eric Hu wrote:
> If I understand correctly, there is no simply way to set up
> acetonitrile GB parameters in current amber 9.
Sure, it's simple to *do*: just set extdiel = 37. (or whatever) and run your
jobs.
What's not known is much about how accurate the results are expected to be.
Since you would be doing something relatively new, you might have to be more
alert than usual to strange behavior. But with such a high dielectric, I
would expect reasonably decent results, i.e. not all that different from
the types of errors/uncertainties that one sees with GB simulations in water.
...dac
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Received on Thu Oct 12 2006 - 20:36:15 PDT
