«Multiprocessor software and information complex simulations of molecular systems for supercomputers «KVAZAR»». Certificate of state registration of the computer number 2014610217. Authors: O.E. Glukhova, G.V. Savostianov, R.A. Safonov.
SCS KVAZAR has several advantages over existing analogues, one of which is the successful combination of features of variety of methods of computational molecular modeling within one program. Some successful software packages are closed (GAUSSIAN), for this reason there is no possibility of amending the computational process. Most programs are open source implemented in programming languages C / C + + / Fortran (LAMMPS, GROMACS) which is not very convenient for flexible manipulation capabilities package level adjustment code. SCS KVAZAR contains a module that implements the equations of classical molecular mechanics , which can be configured for most molecular mechanical force fields (AMBER, CHARMM , etc.), and a module that provides a semi-empirical quantum- chemical method of tight binding, which can be configured for different types of tasks . Complex computational modules adapted for high-performance computing, including GPU. Most critical to the performance of computational modules implemented in the programming language C++. Basic modules are implemented on high dynamic language Python, which allows them the flexibility and convenient access for scripting implementation of experimental approaches.
