ParamChem is a computational environment to optimize empirical force field parameters for drug-like molecules. Compounds of interest are first processed by the CHARMM General Force Field (CGenFF) program for automatic atom typing and assignment of parameters and charges by analogy. While this functionality has found widespread use, the accuracy of the resulting parameters is inherently compromised by the limited transferability of force field parameters. Therefore, ParamChem features a Graphical User Interface (GUI) that allows the user to perform QM Potential Energy Scans on selected dihedral angles and fit the associated dihedral parameters to the resulting QM target data using a highly efficient fitting algorithm. Additionally, progress towards a similarly automated charge fitting interface will be discussed. Although these functionalities remedy the most important weaknesses in general force fields for organic molecules, work on fitting bond, angle and improper dihedral parameters is also in progress.

ParamChem force field parametrization engine: Initial guess generation and dihedral parameter optimization

244th National Meeting (2012)

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