Comparison of simple potential functions for simulating liquid water Export

@article{jorgensen:83, abstract = {Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 \°C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal\&\#150;Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18\% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen\&\#150;oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effect uniformly neglected in the computations. Comparisons are also made for self-diffusion coefficients obtained from molecular dynamics simulations. Overall, the SPC, ST2, TIPS2, and TIP4P models give reasonable structural and thermodynamic descriptions of liquid water and they should be useful in simulations of aqueous solutions. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.}, author = {Jorgensen, William L. and Chandrasekhar, Jayaraman and Madura, Jeffry D. and Impey, Roger W. and Klein, Michael L.}, citeulike-article-id = {297084}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000079000002000926000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/79/926}, citeulike-linkout-2 = {http://dx.doi.org/10.1063/1.445869}, doi = {10.1063/1.445869}, journal = {The Journal of Chemical Physics}, keywords = {force-fields, monte-carlo, water}, number = {2}, pages = {926--935}, posted-at = {2009-01-09 02:01:48}, priority = {0}, publisher = {AIP}, title = {Comparison of simple potential functions for simulating liquid water}, url = {http://dx.doi.org/10.1063/1.445869}, volume = {79}, year = {1983} }

TY - JOUR ID - jorgensen:83 L3 - citeulike-article-id:297084 N2 - Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen–oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effect uniformly neglected in the computations. Comparisons are also made for self-diffusion coefficients obtained from molecular dynamics simulations. Overall, the SPC, ST2, TIPS2, and TIP4P models give reasonable structural and thermodynamic descriptions of liquid water and they should be useful in simulations of aqueous solutions. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint. The Journal of Chemical Physics is copyrighted by The American Institute of Physics. IS - 2 JF - The Journal of Chemical Physics EP - 935 TI - Comparison of simple potential functions for simulating liquid water PB - AIP VL - 79 SP - 926 KW - force-fields KW - monte-carlo KW - water AU - Jorgensen, William AU - Chandrasekhar, Jayaraman AU - Madura, Jeffry AU - Impey, Roger AU - Klein, Michael PY - 1983/// UR - http://dx.doi.org/10.1063/1.445869 ER -