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SolvMol performs calculations of the free energy of polar solvation of a molecule defined by coordinates of its atoms or atomic groups and a set of partial charges. The partial charges of the solute interact with dipoles of the polar solvent which undergo translational and rotational fluctuations induced by their thermal motion. The algorithm incorporates the molecular structure of the solvent in terms of a set of correlation functions. The current implementation is based on the density correlation function calculated from the Percus-Yevick solution for hard spheres of the same density and two correlations functions of dipolar orientations: longitudinal and transverse structure factors. These latter are obtained from the macroscopic input for a given solvent (dielectric constant, density, dipole moment, polarizability, etc.) by using our analytical calculation scheme. The properties of 83 commonly used molecular liquids and of some force-field solvents (SPC/E, TIP3P) are included in the solvents database. The code has the capability to calculate the solvation free energy and the difference of solvation free energies in two redox states at different temperatures. In addition, the reorganization energy associated with the changing redox state (Marcus solvent reorganization energy of electron transfer) is calculated.

SolvMol's Publication History:
D. N. LeBard, D. V. Matyushov, "Redox Entropy of Plastocyanin: Developing a Microscopic View of Mesoscopic Solvation", J. Chem. Phys. , 128 (2008) pdf

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By downloading the code you agree to the following license agreement:

(c) 2008 Arizona Board of Regents acting for and on behalf of Arizona State University ("ABOR"). All rights reserved. This software is protected by the copyright laws of the United States and international treaties, may not be copied, reproduced, distributed, sold or offered for sale without the express written permission of the copyright owner, and is only for academic, non-commercial use. No modifications or derivations of this software are permitted under any circumstances, and this software may not be incorporated into any other software or other work. ABOR shall not be liable for any actions taken in reliance on use of this software.

This material is based upon work supported by the National Science Foundation under Grant No. 0616646.

Questions or comments about the code?
Email David or Dmitry for help.