That explains . . .
I am trying to do an implicit/explicit simulation, with a water cap, the
calculation includes QM/MM part inside the
water cap.
Which would be the best solvation model to choose from?. Right now I can
only do igb=0 with a proper convergence. When I try one of the solvation
models I get no convergence and I am just doing minimization cycles. I
wonder what may happen once I get into MD...I have only MD with water
cap properly converged.
Eddie
David A. Case wrote:
> On Tue, Nov 27, 2007, Eddie Men wrote:
>
>
>> Atom 1 has radius 0.000000000000000
>>
>
> What type of atom is atom 1? igb=7 only has parameters for standard organic
> atoms.
>
> ...dac
>
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Received on Sun Dec 02 2007 - 06:07:10 PST
