AMBER: Gibbs PMF Calculation

From: Atsutoshi Okabe <okabe.cherry.bio.titech.ac.jp>
Date: Wed, 1 Feb 2006 21:31:12 +0900

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
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