EFP

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.
  1. An effective fragment method for modeling solvent effects in quantum mechanical calculations; P.N. Day, J.H. Jensen, M.S. Gordon, S.P. Webb, W.J. Stevens, M. Krauss, D. Garmer, H. Basch, D. Cohen, J. Chem. Phys., 105, 1968 (1996).
  2. The effective fragment potential: A general method for predicting intermolecular interactions; M.S. Gordon, L.V. Slipchenko, H. Li, J.H. Jensen, Annual Reports in Computational Chemistry, 3, 177 (2007).
  3. The effective fragment potential method: A QM-based approach to modeling environmental effects in chemistry; M.S. Gordon, M.A. Freitag, P. Bandyopadhyay, J.H. Jensen, V. Kairys, W.J. Stevens, J. Phys. Chem. A, 105, 293 (2001).
  4. Non-covalent interactions in extended systems described by the effective fragment potential method: Theory and applications to nucleobase oligomers; D. Ghosh, D. Kosenkov, V. Vanovschi, C. Williams, J. Herbert, M.S. Gordon, M. Schmidt, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 114, 12739 (2010).
  5. The effect of solvation on vertical ionization energy of thymine: From microhydration to bulk; D. Ghosh, O. Isayev, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 115, 6028 (2011).
  6. Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization; L.V. Slipchenko, J. Phys. Chem. A, 114, 8824 (2010).

Uses

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.

License agreement

Permission is hereby granted, free of charge, to any person or organization obtaining a copy of the software and accompanying documentation covered by this license (the "Software") to use, reproduce, display, distribute, execute, and transmit the Software, and to prepare derivative works of the Software, and to permit third-parties to whom the Software is furnished to do so, all subject to the following:

The copyright notices in the Software and this entire statement, including the above license grant, this restriction and the following disclaimer, must be included in all copies of the Software, in whole or in part, and all derivative works of the Software, unless such copies or derivative works are solely in the form of machine-executable object code generated by a source language processor.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

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To acknowledge the EFP module, use the following citation:
D. Ghosh, D. Kosenkov, V. Vanovschi, C. Williams, J. Herbert, M.S. Gordon, M. Schmidt, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 114, 12739 (2010).

If you have any questions, please email Debashree Ghosh (debashree.ghosh@gmail.com).