Force Field Builder
Efficient tool for optimizing custom torsion parameters in OPLS4
Overview
Force Field Builder is designed to provide force field parameters for torsions that are not explicitly represented in the force field. The set of molecules is analyzed to locate such torsions, and then quantum mechanical calculations are performed to obtain parameters for the torsions. New parameters are seamlessly integrated into the OPLS4 parameters directory for easy use in subsequent simulations.
Key Capabilities
Build and optimize custom torsion parameters in OPLS4 force field for previously undefined bond dihedrals
Visualize force field torsion energy profile compared to quantum mechanical (QM) profile
Easily ensure that the best model is used in the calculation by seamless integration with FEP+
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