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Datei-Informationen

Dateigröße
786,633 Bytes
MD5
0751ecf5ad409fa89b94a8e8e27d8770

Projektbeschreibung

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.