[gmx-users] how to calculate with quantum method

[David van der Spoel]

On Thu, 2002-12-19 at 09:53, nanyu101 wrote:
> Hi,
>   Can I calculate it by Gaussian98?If yes,how to manage it? I am confused by the number of mutilplicity 6,how can it be 6?
Yes, check g98 manual and e.g. papers by Jorgensen how they did it for
OPLS. 6fold symmetry can be possible, you have to add the 1-4
interactions to get the total interaction function.

> Thanks for your prompt reply.
> 
> Bests,
> Xianhui Wu
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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