QM/MM Force Matching

Parameterisation of biomolecular force fields based on QM/MM reference calculations.

How to Cite

The original method has been published as:

  • Patrick Maurer, Alessandro Laio, Hakan W. Hugosson, Maria Carola Colombo, and Ursula Rothlisberger, Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching, J. Chem. Theory Comput. 2007, 3, 628-639. doi:10.1021/ct600284f

Please cite additionally for results obained using the QM/MM Force Matching implementation in CPMD:

  • Manuel Doemer, Patrick Maurer, Pablo Campomanes, Ivano Tavernelli and Ursula Rothlisberger, A generalized QM/MM Force Matching Approach applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin (to be submitted) 2013.

 

Implementation in CPMD

We have implemented the QM/MM Force Matching method in the software package CPMD. The modules have become publicly available with the release 3.15. All relevant keywords are described in the CPMD manual.

Furthermore we have compiled a user guide with a more detailed description of the QM/MM Force Matching method and CPMD specific implementation details.