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Tag: chemistry

Chemistry

Orac – OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules

October 15, 2023 Steve Emms Scientific

The ORAC engine is a FORTRAN suite to simulate at the atomistic level complex biosystems.

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Chemistry

OpenMM – high-performance toolkit for molecular simulation

October 15, 2023 Steve Emms Scientific

OpenMM is a high-performance toolkit for molecular simulation. It’s written mostly in the C++ programming language.

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Chemistry

MDynaMix – general purpose molecular dynamics

October 15, 2023 Steve Emms Scientific

MDynaMix is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules.

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Chemistry

LAMMPS – classical molecular dynamics simulator

October 15, 2023 Steve Emms Scientific

LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It’s written in C++ and is open source.

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Chemistry

tomviz – processing, visualization, and analysis of 3D tomographic data

October 15, 2023 Steve Emms Scientific

The Tomviz project is a cross platform, open source application for the processing, visualization, and analysis of 3D tomographic data.

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Chemistry

GROMACS – versatile package to perform molecular dynamics

October 15, 2023 Steve Emms Scientific

GROMACS is a molecular dynamics simulator, with building and analysis tools. It’s a versatile package to perform molecular dynamics.

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Chemistry

Psi4 – quantum chemistry software package

October 15, 2023 Steve Emms Scientific

Psi4 is a suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations.

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Chemistry

GAMESS – ab initio molecular electronic structure software

October 15, 2023 Steve Emms Scientific

The General Atomic and Molecular Electronic Structure System (GAMESS) is a free and open source general ab initio quantum chemistry package.

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Chemistry

MPQC – Massively Parallel Quantum Chemistry software

October 15, 2023 Steve Emms Scientific

MPQC (Massively Parallel Quantum Chemistry Program) is software that computes properties of atoms and molecules from first principles.

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Chemistry

NWChem – chemistry software

October 15, 2023 Steve Emms Scientific

NWChem is an ab initio computational chemistry software package that is suitable to perform complex calculations on molecular structure.

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