Technical Details and Implementation

To ensure user-friendly interface of EFP and QM/EFP input files, several steps were undertaken. Libefp uses native GAMESS format of EFP potentials. A library of pre-defined EFP potentials for various fragments (common solvents, ions, DNA bases, etc.) is created and stored at GitHUB [106]. Additionally, scripts to convert PDB format into libefp input were created, including automatic 

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Adamovic, I., Gordon, M. S. (2005). Dynamic Polarizability, Dispersion Coefficient and Dispersion Energy in the Effective Fragment Potential Method, Mol Phys., 103,379-387. 

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