Re: [AMBER] GBSA parameters

From: Carlos Simmerling <>
Date: Sun, 28 Jan 2018 09:59:49 -0500

Can you be more specific about what you mean by GBSA parameters? Amber has
several GB parameter sets, with the most recent being the igb=8 model
("GBneck2"). You can read more about it's development here:
Improved Generalized Born Solvent Model Parameters for Protein Simulations
Nguyen, H., Roe, D. R., Simmerling, C., Journal of Chemical Theory and
Computation, 2013, 9 (4), 2020-2034
DOI: 10.1021/ct3010485
PMCID: PMC4361090

and testing with ff14SB here:
Folding Simulations for Proteins with Diverse Topologies Are Accessible in
Days with a Physics-Based Force Field and Implicit Solvent
Nguyen, H., Maier, J., Huang, H., Perrone, V., Simmerling, C., Journal of
the American Chemical Society, 2014, 136 (40), 13959-13962
DOI: 10.1021/ja503277669
PMCID: PMC4195377

ff14SB does not have a dielectric constant, that would be a property of a
specific material that you simulate rather than the force field itself.

On Sat, Jan 27, 2018 at 8:11 PM, Siddhartha Jain <> wrote:

> Hi,
> Where can I obtain the GBSA parameters for the different atom types (I'm
> using the ff14SB force field but fine with using others if there isn't a
> set of GBSA parameters for the atom types in that FF).
> Also what's the dielectric constant for ff14SB?
> Thanks
> --Sid
> --
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Received on Sun Jan 28 2018 - 07:30:02 PST
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