F.H. Stillinger and T.A. Weber. Improved Simulation of Liquid Water by Molecular Dynamics. J. Chem. Phys., 60:1545--1557, 1974. Home/Search Document Not in Database Summary Related Articles Check |
This paper is cited in the following contexts:
Surface Phenomena of Molecular Clusters by Molecular.. - Shigeo Maruyama Sohei (1996) (1 citation) (Correct)
....[J] Length parameter cr 3.10 Near threshold Di 2.0160 [ Far threshold D2 3. 1287 [ far infrared spectra is basically the same as the previous reports for CO spectra [1] and for water spectra [2] The molecular dynamics simulation with512 water molecules expressed by the ST2 potential [3] has been performed in a cubic region with periodic boundary condition. This potential models a rigid water molecule with an oxygen atom at the center of a r9gular tetrahedron of two hydrogen atoms and two negative static charges (imaginary) The parameters are reproduced in Table 1. The initial ....
Stillinger, F. H. and Rahman, A., "Improved Simulation of Liquid Water by Molecular Dynamics", J. Chem. Phys., 60-4 (1974}, 1545-1557.
A Test Set for Molecular Dynamics Algorithms - Barth, Leimkuhler, Reich (2002) (Correct)
....the oxygen and the two hydrogen atoms as locations of electrostatic charge, with coulombic interaction VC as in table 1. Alternatively, four site models such as TIP4P [62] move the charge from the oxygen towards the hydrogens along the bisector of the H O H angle. Five site models such as ST2 [64] and TIP5P [65] have charges on the oxygen, the two hydrogens, plus two isolated sites located so that the hydrogens and the 2 additional charge sites form a regular tetrahedron centered around the oxygen atom. The various models mentioned here are illustrated in Fig. 3 and compared in [62,65] ....
F.H. Stillinger and A. Rahman, Improved simulation of liquid water by molecular dynamics, J. Chem. Phys., 60 (1974), pp. 1545--1557
Surface Phenomena of Molecular Clusters by Molecular.. - Maruyama, MATSUMOTO.. (1994) (1 citation) (Correct)
.... and Far Infrared Spectra The technique to formulate the water cluster and to calculate the far infrared spectra is basically the same as the previous reports for CO spectra [1] and for water spectra [2] The molecular dynamics simulation with 512 water molecules expressed by the ST2 potential [3] has been performed in a cubic region with periodic boundary condition. This potential models a rigid water molecule with an oxygen atom at the center of a regular tetrahedron of two hydrogen atoms and two negative static charges (imaginary) The parameters are reproduced in Table 1. Table 1 ST2 ....
Stillinger, F. H. and Rahman, A., "Improved Simulation of Liquid Water by Molecular Dynamics," J. Chem. Phys., 60-4 (1974), 15451557.
.3 Microscopic Representation of Solid-Liquid-Vapor.. - The Microscopic Aspects (Correct)
....of eq. 2.3 1] 3 is about 0.005 t or 10 fs. In order to simulate practical molecules, the determination of the potential function is very important. For example, many intermolecular potential functions have been proposed for water. The simple form of classical ST2 potential proposed by Stillinger and Rahman (1974) has still an advantage in computer task and in physical simplicity. The CC potential by Carravetta and Clementi (1984) that was constructed by fitting to the ab initio molecular orbital calculations has certainly better accuracy. Recently, SPC E potential by Berendsen et al. 1987) which ....
Stillinger, F. H. and Rahman, A., 1974, Improved Simulation of Liquid Water by Molecular Dynamics, J. Chem. Phys., vol. 60, no. 4, pp. 1545-1557.
Permeation of Ions Across the Potassium Channel.. - Chung, Allen, Hoyles, .. (1999) (Correct)
....# RW # 9 , 13) where R W is the radius of the atoms making up the wall and #(z) # R C (z) # r is the distance of the ion from the channel wall at R C (z) We use R W # 1.4 and F 0 # 2 # 10 #10 N in both Eqs. 12 and 13, which is estimated from the ST2 water model used in molecular dynamics (Stillinger and Rahman, 1974). To simulate the effects of short range forces more accurately, we use a multiple time step algorithm in our BD code. A shorter time step of 2 fs is used in the mouth regions of the channel, where U B is active, and in the narrow regions, where U IW is expected to contribute significantly. A ....
Stillinger, F. H., and A. Rahman. 1974. Improved simulation of liquid water by molecular dynamics. J. Chem. Phys. 60:1545--1557.
Polarizable Force Fields For Flexible Molecules - Holt (2004) (Correct)
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F.H. Stillinger and T.A. Weber. Improved Simulation of Liquid Water by Molecular Dynamics. J. Chem. Phys., 60:1545--1557, 1974.
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