Article ID: 84 - Last Modified: December 4, 2010
How do I estimate the solvation energy of a small molecule using molecular mechanics ?
MacroModel uses the GB/SA continuum solvation method for solvation calculations, including a model for water. The solvation energy can be estimated by performing a minimization in solvent, a minimization in water, and subtracting the two energies.
If you need additional help, please email us at help@schrodinger.com.
Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles