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PAICS

  • Openness:3 ★★★
  • Document quality:3 ★★★

PAICS is a program of quantum chemical calculation. In this program, fragment molecular orbital (FMO) method is adopted, by which large molecules including biomolecular systems can be treated with several quantum chemical approaches including HF and MP2 methods. At the same time, PaicsView has been developed, which is a supporting program for making input files and analyzing calculation results.

Information
Last Update:2021/03/05

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
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