AMBER Archive (2005)

Subject: AMBER: Free energy pertubation (thermodynamic intergration)

From: mrbroad_at_ilstu.edu
Date: Mon Apr 25 2005 - 11:20:35 CDT

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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