caa a22 4500 605488053 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00214-015-1702-y doi (NATIONALLICENCE)springer-10.1007/s00214-015-1702-y Development of an AMOEBA water model using GEM distributed multipoles [Elektronische Daten] [Hedieh Torabifard, Oleg Starovoytov, Pengyu Ren, G. Cisneros] Distributed multipoles obtained from the Gaussian electrostatic model (GEM) have been previously shown to be amenable for use in the AMOEBA force field [JCTC(2012) 12, 5072]. GEM distributed multipoles (GEM-DM) were determined for several systems including water. This previous AMOEBA water model with GEM-DM included only monopoles on the hydrogens and multipoles up to quadrupoles on the oxygen. This model showed good agreement with experiment for several properties at room temperature, but not at higher temperatures. In this contribution, we present the development of an AMOEBA water model using GEM-DM with distributed multipoles for each atomic site up to the quadrupole level. Quantum mechanical energy decomposition analysis has been employed to compare each term of the force field for parametrization. The inclusion of higher-order multipoles on hydrogen atoms is shown to provide better agreement with experiment on a number of properties including liquid density ( $$\rho$$ ρ ), enthalpy of vaporization ( $$\Delta H_\mathrm{vap}$$ Δ H vap ), heat capacity ( $$C_{p}$$ C p ), and self-diffusion coefficient (D) for a range of temperatures. Springer-Verlag Berlin Heidelberg, 2015 AMOEBA nationallicence Distributed multipoles nationallicence Polarizable force field nationallicence Water model nationallicence Torabifard Hedieh Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA aut Starovoytov Oleg Department of Physics, University of Houston, 77204, Houston, TX, USA aut Ren Pengyu Department of Biomedical Engineering, The University of Texas at Austin, 78712, Austin, TX, USA aut Cisneros G. Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/8(2015-08-01), 1-10 1432-881X 134:8<1 2015 134 214 https://doi.org/10.1007/s00214-015-1702-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1702-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Torabifard Hedieh Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA aut NATIONALLICENCE 700 1- Starovoytov Oleg Department of Physics, University of Houston, 77204, Houston, TX, USA aut NATIONALLICENCE 700 1- Ren Pengyu Department of Biomedical Engineering, The University of Texas at Austin, 78712, Austin, TX, USA aut NATIONALLICENCE 700 1- Cisneros G. Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/8(2015-08-01), 1-10 1432-881X 134:8<1 2015 134 214