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ERmod

  • 公開度：3 ★★★
  • ドキュメント充実度：2 ★★☆

ERmod is software for calculating the free energy in soft, molecular aggregate. This program rapidly and accurately calculates the free energy of binding of a molecule in the aggregate through combination of the molecular dynamics simulation and the energy-representation theory of solvation. The solubility of a molecule can be determined with ERmod in arbitrary solvent including supercritical fluid and ionic liquid. Assessment is also possible for the binding strength and site of a molecule in micelle, lipid membrane or protein.

基本情報
Last Update:2021/03/06

公式サイト

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

ライセンス

GPL v2
利用環境 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/
開発者 Nobuyuki Matsubayashi（Graduate School of Engineering Science, Osaka University）、Shun Sakuraba（Japan Atomic Energy Agency）
対象となる物質・モデル Solutions (including non-aqueous, ionic fluids, and supercritical fluids), lipid membranes, micelles, polymers, and QM/MM systems
求められる物理量 Free energy; energy distribution function
手法 Calculation and analysis of the free energy of solution systems and nanoscale heterogeneous weakly ordered systems using energy representation method
並列化対応 Parallel computing by MPI and OpenMP is supported (OpenMP parallel computing needs an option).
関連キーワード
文献 https://sourceforge.net/p/ermod/wiki/doc-Theories/
その他

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.
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