AMBER Archive (2005)

Subject: AMBER: MM-GBSA

From: Alessio Coi (alec_at_farm.unipi.it)
Date: Wed Mar 02 2005 - 04:00:52 CST

Dear Users,

I'm using a MM-GBSA analysis technique to estimate free energies of
binding for comparison with experiment. I wonder whether it's suggested
to use explicit ions to couteract the -10 charge of the protein or if
it's better to perform minimization and MD with a value for the total
charge of the protein different from 0...

Thank you

Alessio Coi 

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