AMBER: Solvent models

From: Francesco Pietra <>
Date: Thu, 31 May 2007 08:23:56 -0700 (PDT)

As to solvents, the manual informs that besides
several polarizable models for water, non-polarizable
models are available for:


What about the limitations of "non-polarizable" for MD
simulations with large, non-peptidic, non-nucleic,
non-polimeric (i.e. large natural products)?

In that context, are models for other solvents

Just not to be too cryptic, I observed dramatic
solvent effects on CD spectra of such natural products
that imply conformational changes. The phenomenon
extends far outside the range of the above available
solvent models. I hope to get clues from MD


francesco pietra

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Received on Sun Jun 03 2007 - 06:07:25 PDT
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