AMBER: Free energy pertubation (thermodynamic intergration)

From: <mrbroad.ilstu.edu>
Date: Mon, 25 Apr 2005 11:20:35 -0500

hey guys~

I am using AMBER 8 and trying to preform some FEP calculation on guanosine
triphosphate and its analogs. I'm not sure however to make atoms appear.
What I am specifically trying to do is change a (H) into an (NH2). I was
guessing that I might have to make some dummy atoms, but I am not sure the
proper way to do this. Any help is greatly appreciated.

Matthew Broadus

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Illinois State University Webmail https://webmail2.ilstu.edu

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Received on Mon Apr 25 2005 - 17:53:01 PDT
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