Force Fields such as AMBER [1] uses Molecular Mechanics (MM) to study interaction between atoms. One way to derive parameters such as torsionals is through fitting Quantum Mechanics (QM) data.

With GAMESS [2] software for QM relaxed energy scan and curve fitting to MM, this work seeks to automatically generate topology from small molecules using ACPYPE [3] and fitting MM torsional parameters from QM data.

Automatic generation of MM torsionals from QM

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