Information

Official site

http://pal.ims.ac.jp/pal/8000.php?t_application_id=6SEQ

License

Require consultation

Availability

Language: FORTRAN
512 Nodes: T2K-Tsukuba、AMD Opteron
8,192Nodes: K, SPARC

Core Developers

Fumio Hirata (The institute of Science and Engineering, Ritsumeikan University)

Target substance/model

Biopolymers including proteins and DNA, aqueous solutions

Physical quantities that can be computed

Hydration structure, hydration free energy, pseudo dynamics, molecular recognition

Methodology

RISM/3D-RISM

Related keywords
Document

J. Chem. Theory Comput. 7, pp 3803–3815 (2011)

Other

関連アプリ:
3D-RISM-SCF:
http://pal.ims.ac.jp/pal/8000.php?t_application_id=5XOQ
3D-RISM/MD:
http://pal.ims.ac.jp/pal/8000.php?t_application_id=2HBQ