[AMBER] MM-PBSA/GBSA of charged molecules

From: Bernhard Poll <poll.chemie.uni-hamburg.de>
Date: Tue, 7 Jun 2011 13:29:48 +0200

Hi everybody,

I recently did some MM-GBSA/PBSA with different dielectric constants. Everything looks fine except one complex which includes a ligand with some carboxylate group (which has to be there). The calculated energy was extremely high. I checked the input- and output-files and everything looks fine there but the energy value seems strange to me. So are MM-GBSA/PBSA calculations with different dielectric constants of charged molecules possible or are they problematic?



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Received on Tue Jun 07 2011 - 05:00:03 PDT
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