v 1.2.5 (c) 2022 Cao Siqin

All rights reserved. You can use and modify the software under the GNU Lesser General Public License v3

EPRISM is ther kernel of EPISOL. EPRISM is continued from 3DRISMHI.

Refer to README for installation and user guide. Please run the following command before installation: chmod -R +x configure config_aux

[1] Siqin Cao, Michael L. Kalin, Xuhui Huang, EPISOL: A Software Package with Expanded Functions to Perform 3D-RISM Calculations for the Solvation of Chemical and Biological Molecules, Journal of Computational Chemistry (submitted)

[2] Siqin Cao, Yunrui Qiu, Ilona C. Unarta, Eshani C. Goonetilleke, and Xuhui Huang, The Ion-Dipole Correction of the 3DRISM Solvation Model to Accurately Compute Water Distbutions around Negatively Charged Biomolecules, Journal of Physical Chemistry B 126, 43, 8632–8645 (2022)

[3] Siqin Cao, Kirill Konovalov, Ilona Christy Unarta, and Xuhui Huang, Recent Developments in Integral Equation Theory for Solvation to Treat Density Inhomogeneity at Solute-Solvent Interface, Advanced Theory and Simulations 2, 1900049 (2019)

[4] Siqin Cao, Lizhe Zhu, and Xuhui Huang, 3DRISM-HI-D2MSA: an improved analytic theory to compute solvent structure around hydrophobic solutes with proper treatment of solute–solvent electrostatic interactions, Molecular Physics 116, 1003 (2017)

[5] Siqin Cao, Fu Kit Sheong, and Xuhui Huang, Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules, Journal of Chemical Physics 143, 054110 (2015)