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
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.