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Effective fragment potential method in Q‐CHEM: A guide for users and developers
Authors:Debashree Ghosh  Dmytro Kosenkov  Vitalii Vanovschi  Joanna Flick  Ilya Kaliman  Yihan Shao  Andrew T.B. Gilbert  Anna I. Krylov  Lyudmila V. Slipchenko
Affiliation:1. Department of Chemistry, University of Southern California, Los Angeles, California 90089‐0482;2. Physical Chemistry Division, National Chemical Laboratory (CSIR), Pune 411008, India;3. Department of Chemistry, Purdue University, West Lafayette, Indiana 47907;4. Department of Chemistry, Med. Tech. and Physics, Monmouth University, West Long Branch, New Jersey 07764;5. Q‐CHEM Inc., 5001 Baum Boulevard, Suite 690, Pittsburgh, Pennsylvania 15213;6. Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 0200, Australia
Abstract:
Keywords:effective fragment potential  hybrid QM/MM  nonempirical force field  Q‐CHEM  WEBMO  IQMOL  EFP library  modular code
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