Dear,all.
I'd like to use Gibbs to calculate free energy varing
the distance between two molecules, for example two methanes in water.
In this case,do I need to set particular perturbed atoms or perturbed
charges
And to execute saveamberparmpert command in tleap?
Could you give me a suggestion?
Thank you.
Atsutoshi Okabe
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Received on Thu Feb 02 2006 - 06:10:05 PST
