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Nanoscale electronic-structure calculations and materials modeling ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic propertiesĪn Open-Source Visualization Tool for VASPĪ molecular visualization system on an open-source Python foundationĪSE is an Atomistic Simulation Environment written in Python The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions.Īpplication for high performance computational chemistry AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE CODELarge-scale Atomic/Molecular Massively Parallel SimulatorĪ DFT Exchange and Correlation Functionals LibraryĪ general text-based molecule builder for LAMMPS.Ī parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Program for performing a variety of types of simulations on materials GROMACS is a versatile package to perform molecular dynamics AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE SOFTWARESimulation Software for Molecular DynamicsĪ Solver for the Kohn-Sham Equations on Regular LatticesĪn application that provides state-of-the-art capabilities for electronic structure modeling Software computing electronic wave function and properties of periodic systems Materials Modeling and Electronic Structure CalculationsĪ program suite for small-angle scattering data analysis from biological macromoleculesĪ Computational Chemistry program for Molecular Modeling and Simulation Materials Science and Computational Chemistry ABINIT ![]()
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