Knowledge Base

Article ID: 1263 - Last Modified:

When using GB/SA solvation in MacroModel, what value should be entered in the "Dielectric constant" field?

The GB/SA continuum solvation model automatically takes into account the dielectric constant of the chosen solvent. When GB/SA is in use, the "Dielectric constant" field represents the "molecular" dielectric constant, as explained in the MacroModel Reference Manual under the opcode FFLD arg5. When modeling proteins, for instance, some modelers set this value up to 4.0, to represent the polar nature of amide polymers. But in general, if GB/SA solvation is being used, a good starting value for this field is 1.0.

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles