Download of ermod-0.3.beta1.tar.gz (ermod-0.3.beta1.tar.gz ( external link: SF.net): 711,352 字节) will begin shortly. If not so, click link on the left.

文件信息

文件大小
711,352 字节
MD5
c284b85f8bd656a27aa09758e36c0a14

项目描述

ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation softwares, such as NAMD, GROMACS and/or AMBER.