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檔案信息

檔案大小
689,580 bytes
MD5
ac1cd975f065c03296d9d86abbc93d6a

專案描述

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.