AMBER Archive (2005)

Subject: AMBER: Relative stability with MMPBSA

From: Angelo Pugliese (angelo_at_holmes.cancres.nottingham.ac.uk)
Date: Wed May 04 2005 - 11:09:27 CDT

Hello to everyone,

I am new to the mailing list so happy to meet you all.

I am using the mmpbsa module in Amber8 to calculate the relative
stability of a molecule in 2 different conformations. I want to
extimate which part of the molecule give the biggest contribution to the
Electrostatic energy term ( in my case this term makes the difference
between the conformers). Can I divide the molecule in subunits and
calculate the electrostic interactions for each of them to see which one
has the major influence? Can I do this by MMPBSA?

Thanks

Angelo

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