Information

Official site

https://sourceforge.net/projects/ermod/

License

GPL v2

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).

Related App
Related keywords
Document

https://sourceforge.net/p/ermod/wiki/doc-Theories/

Other

The application’s greatest appeal

Software 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.