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Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

Force Field Builder


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

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Build and optimize custom torsion parameters in OPLS4 force field for previously undefined bond dihedrals
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Visualize force field torsion energy profile compared to quantum mechanical (QM) profile
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Easily ensure that the best model is used in the calculation by seamless integration with FEP+
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