J. Dalmaris (solvent box generated based on parameters given in reference below)
Imperial College London, UK


Fox T, Kollman PA
J. Phys. Chem. B 1998,102,8070
Application of the RESP methodology in the parametrization of organic solvents
We present parametrizations for the nonaqueous solvents dimethyl sulfoxide, ethanol, CCl4, CHCl3, and CH2Cl2 that are compatible with the recent AMBER force field by Cornell et al. (J. Am. Chem. Sec. 1995, 117, 5179-5197). With the general procedure for generating new parameters and the RESP approach to obtain the atomic charges, we achieve flexible all-atom solvent models whose density, heat of vaporization, diffusion constant, and rotational correlation times are-especially for a generic farce field-in good agreement with available experimental data.


The parameters for the DMSO unit were taken from: Thomas Fox and Peter A. Kollman (J. Phys. Chem. B., 1998, 102, 8070-8079)

After the initial unit was prepared and the atomic charges calculated the DMSO box was built. After minimisation and 800 ps dynamic equilibration (density:1.1118g/ml) the equilibrated box (.pdb file) was read back in leap. The periodic box was constructed using the setbox center command. The library and topology were saved. Then the box dimensions in the library file were manually edited based on the box dimensions of the equilibrated .rst file.

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