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MMFF94s: Static Variant for Energy Minimization by Fred Karl is a document available to read on EtoBox.

What is MMFF94s: Static Variant for Energy Minimization about?

MMFF94s is a variant of the MMFF94 force field developed for use in energy minimization studies rather than molecular dynamics simulations. It incorporates altered out of plane bending parameters that enforce planar or nearly planar geometries at delocalized trigonal nitrogen centers like amides and unsaturated amines, in line with experimental crystal structures. Some key torsion parameters were also modified. Testing showed MMFF94s describes conformational energies for these systems nearly as well as MMFF

Author

Fred Karl

Language

EN