SolvMol software program performs calculations of: (i) the free energy of polar solvation, (ii) reorganization energy of an electron transfer reaction, and (iii) Stokes-shift dynamics. The molecule dissolved in polar liquid is 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 thermal motions. 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 experimental input for a given solvent (dielectric constant, density, dipole moment, polarizability, etc.) by using our analytical calculation scheme. The properties of 87 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.
- "Dipole solvation in dielectrics", D. V. Matyushov, J. Chem. Phys. 120, 1375 (2004)
- "Solvent reorganization energy of electron-transfer reactions in polar solvents", D. V. Matyushov, J. Chem. Phys. 120, 7532 (2004)
- "Activation entropy of electron transfer reactions", A. A. Milischuk, D. V. Matyushov, and M. D. Newton, Chem. Phys. 324, 172 (2006)
- "Redox Entropy of Plastocyanin: Developing a Microscopic View of Mesoscopic Solvation", D. N. LeBard and D. V. Matyushov, J. Chem. Phys. , 128 (2008)
Several versions of the code are available for download based on the compiler used and the format of the input files:
- PGI compiler with PDB input files for molecular structure (download here)
- Gfortran compiler with separately provided input files (atomic coordinates and charges) (download here)
- User Manual (download here)
(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 work was supported by the National Science Foundation under Grants CHE-0616646 and CHE-1464810.