Last Update:2021/03/05

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AvailabilityLinux 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 DevelopersTakeshi Ishikawa (Nagasaki University, Graduate School of Biomedical Sciences)
Target substance/modelProteins, nuclear acids, and sugar chains
Physical quantities that can be computedInteraction energy, electron density, electrostatic potential, electric field, energy gradient
MethodologyFragment Molecular Orbital (FMO) method
ParallelizationMPI parallelization is supported. Efficient parallelization on a supercomputer at the Center for Computational Sciences has been checked.
Related keywords
DocumentTheoretical 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