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Determination of approximate force field parameters
Affiliation:1. SSPA “Scientific and Practical Materials Research Centre of NAS of Belarus”, 19 P. Brovki Str, 220072 RB Minsk, Belarus;2. National University of Science and Technology MISiS, Leninsky Prospekt, 4, 119049 Moscow, Russia;3. Joint Institute for Nuclear Research, 6 Joliot-Curie Street, 141980 Dubna, Russia;4. Donetsk Institute of Physics and Technology Named After A.A. Galkin of the NAS of Ukraine, 72 R.Luxemburg Str., 83114 Donetsk, Ukraine;1. National University of Science and Technology MISiS, 119049 Moscow, Leninsky Prospekt, 4, Russia;2. South Ural State University, 454080 Chelyabinsk, Lenin Prospect, 76, Russia;3. SSPA “Scientific and practical materials research centre of NAS of Belarus”, 220072 Minsk, P. Brovki str., 19, Belarus;4. Joint Institute for Nuclear Research, 141980 Dubna, Joliot-Curie str., 6, Russia;5. Donetsk Institute of Physics and Technology named after O.O. Galkin of the NAS of Ukraine, Prospect Nauky, 46, Kyiv 03680, Ukraine;6. A.V. Luikov Heat and Mass Transfer Institute of the NAS of Belarus, 220072 Minsk, P. Brovki str., 15, Belarus;7. Moscow Institute of Physics and Technology (State University), 141700, Institutskiy per. 9, Dolgoprudny, Russia;8. Amity School of Applied Sciences, Amity University Gurgaon, Haryana 122413, India;9. Amity Centre of Nanotechnology, Amity University Gurgaon, Haryana 122413, India;10. Computational Physics Key Laboratory of Sichuan Province, School of Physics and Electronic Engineering, Yibin University, Yibin 644007, PR China;1. Faculty of Chemistry, Razi University, P.O. Box: 67149-67346, Kermanshah, Iran;2. Medical Biology Research Centre, Kermanshah University of Medical Sciences, Kermanshah, Iran
Abstract:Methods are described which allow the addition of parameters to an existing force field in order to include new structural units. Data required for the parameterization procedure are mainly taken from quantum mechanical calculations. The methods have been applied to add parameters for aminoalkylphosphonic acids to the GROMOS force field. A molecular dynamics (MD) simulation of 64 aminomethylphosphonic acid molecules in eight unit cells has been carried out. The approximate parameters have also been used for a MD-study of aminomethylphosphonic acid in SPC water at constant temperature and pressure.
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