Effective Fragment Potential module.
Authors: D. Ghosh, D. Kosenkov, J. Flick, V. Vanovschi, Y. Shao, I. Kaliman, L.V. Slipchenko and A.I. Krylov with contributions from C.F. Williams and J.M. Herbert.The effective fragment potential (EFP) method was developed as a non-empirical alternative to force-field based QM/MM1,2,3,4,5,6. EFP, which is a QM based potential, is a more sophisticated approach than simple parameterized MM methods. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and exchange-repulsion terms make it an attractive choice for analysis and interpretation of intermolecular forces.
The EFP module can be interfaced with different QM methods in hybrid QM/EFP schemes, as well as linked to dynamics and optimizer modules available in other QM/MM packages. The EFP module is implemented using C++ programming language.
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To acknowledge the EFP module, use the following citation:
If you have any questions, please email Debashree Ghosh (firstname.lastname@example.org).