Information

Official site

http://www.paics.net/

License

Registration is required

Availability

Linux and Mac. By using a Linux emulator such as Cygwin, the application can run also on Windows.
MPI and LAPACK are needed to compile this application.

Core Developers

Takeshi Ishikawa (Nagasaki University, Graduate School of Biomedical Sciences)

Target substance/model

Proteins, nuclear acids, and sugar chains

Physical quantities that can be computed

Interaction energy, electron density, electrostatic potential, electric field, energy gradient

Methodology

Fragment Molecular Orbital (FMO) method

Parallelization

MPI parallelization is supported. Efficient parallelization on a supercomputer at the Center for Computational Sciences has been checked.

Related keywords
Document

Theoretical study of the prion protein based on the fragment molecular orbital method, T. Ishikawa, T. Ishikura, and K. Kuwata,
J. Comput. Chem., 30 (2009) 2594-2601