Information Last Update:2021/03/06
|Availability||Normal PC clusters, K supercomputer, and other regional supercomputers. Installation on Kobe FOCUS currently in progress (as of April 25, 2015). Refer to the following guides for installation instruction on various environments: https://sourceforge.net/p/ermod/wiki/build-Guide/ https://sourceforge.net/p/ermod/wiki/build-Supercom/|
|Core Developers||Nobuyuki Matsubayashi（Graduate School of Engineering Science, Osaka University）、Shun Sakuraba（Japan Atomic Energy Agency）|
|Target substance/model||Solutions (including non-aqueous, ionic fluids, and supercritical fluids), lipid membranes, micelles, polymers, and QM/MM systems|
|Physical quantities that can be computed||Free energy; energy distribution function|
|Methodology||Calculation and analysis of the free energy of solution systems and nanoscale heterogeneous weakly ordered systems using energy representation method|
|Parallelization||Parallel computing by MPI and OpenMP is supported (OpenMP parallel computing needs an option).|
The application’s greatest appealSoftware for calculating the free energy of molecular aggregate systems. Combines molecular dynamics and the theory of solutions in the energy representation method, enabling rapid, high-precision calculation of the free energy of substances binding to molecular aggregates. The software supports normal solutions, and it can also determine the solubility of a wide range of solvent species such as supercritical fluids and ionic fluids. Bonding strengths and sites for materials bonding to micelles, lipid membranes, and proteins can also be evaluated.