Thank you very much for explanation. " All the situations" means the
simulation in vacuo, implicit solvation or explicit solvent.
Best,
David A. Case wrote:
> On Wed, Jun 02, 2004, xiaowei li wrote:
>
>
>> I have seen that you mentioned epsilon=4r was necessary for normal
>>modes calculation of nucleic acid in several emails. Now I am confused
>>epsilon =4r is only for igb=1 case or for all the situations.
>
>
> There are no second derivatives available (yet) for any of the gb models.
> So, if you want to do normal modes, you have to use some compromise. The
> model mentioned is one such compromise. I'm not sure what you mean by
> the phrase "all the situations".
>
> ...dac
>
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--
Xiaowei Li
Department of Electrical and Computer Engineering
University of Virginia
924-3446(O)
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Received on Fri Jun 04 2004 - 10:53:02 PDT
