Article ID: 1651 - Last Modified: February 8, 2012
What are the units for energies calculations in the Schrödinger Suite?
In general, the Schrödinger Suite reports energy calculations in kcal/mol. The two exceptions to this are MacroModel, which reports energy calculations in kJ/mol, and Jaguar/Qsite, which reports its QM energy calculations in Hartrees. You can also hover the mouse pointer over the title of the property in the project table and the units will be shown in cases where the units are not kcal/mol.
#65: When using distance-based harmonic constraints in Jaguar or Impact, what are the units of the force constant?
#314: What are the units of the electrostatic eotential (ESP) computed by Jaguar or QSite?
#621: What is the unit of potential energy in the output from Confgen standard?
#1210: How do I get more output from a Jaguar ESP calculation?
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