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Informations sur le fichier

Taille du fichier
679,510 octets
MD5
77dcba2be52b27d7e4c65f5a338cd1f6

Description du projet

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.