On Tue, Jul 10, 2007, pig5678 wrote:
> I am using the thermodynamic integration method to calculate free energy,
> but I do not know how to turn off the van der waals interaction, and I do
> not how to introduce the "dummy" atoms.I would be most happy if you can
> tell me, I am looking forward to hearing from you. thank you very much.
Please see these tutorials:
http://amber.scripps.edu/tutorial/shirts/index.html
http://amber.scripps.edu/tutorials/advanced/tutorial6/index.htm
...dac
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Received on Wed Jul 11 2007 - 06:07:46 PDT
