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/category/chem

  • Gaussian on Rivanna

    Description Gaussian is a suite of electronic-structure codes. Software Category: chem For detailed information, visit the Gaussian website. Available Versions To find the available versions and learn how to load them, run: module spider gaussian The output of the command shows the available Gaussian module versions. For detailed information about a particular Gaussian module, including how to load the module, run the module spider command with the module’s full version label. For example: module spider gaussian/g16 function getToolchain(parent) { return parent } Module Version Module Load Command gaussian g16 module load gaussian/g16 gaussian grads16 module load gaussian/grads16 GaussView The GaussView graphical interface is available on Rivanna.
  • GROMACS on Rivanna

    Description GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Software Category: chem For detailed information, visit the GROMACS website. Available Versions To find the available versions and learn how to load them, run: module spider gromacs The output of the command shows the available GROMACS module versions. For detailed information about a particular GROMACS module, including how to load the module, run the module spider command with the module’s full version label. For example: module spider gromacs/5.1.2 function getToolchain(parent) { return parent } Module Version Module Load Command gromacs 5.
  • LAMMPS on Rivanna

    Description LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a molecular-dynamics code. The code is designed to be easy to modify or extend with new functionality. LAMMPS can run on a single core but is designed to be highly efficient running on a large number of cores in parallel using message-passing techniques and a spatial decomposition of the simulation domain. It solves systems ranging from single atoms through polymers and proteins to rigid collections of particles. A variety of force fields is supported. Local support is not available. LAMMPS has documentation and tutorials at its Website. It has a large and active community of users; to search or join the mailing list see the instructions here.
  • QuantumEspresso on Rivanna

    Description Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Local support is not available. For detailed documentation and tutorials, visit the QuantumEspresso website. QuantumEspresso (QE) has a large and active community of users; to search or join the mailing list see the instructions here. Software Category: chem Available Versions We built versions of QE incorporating the most popular optional packages. To find the available versions and learn how to load them, run: module spider quantumespresso
  • VASP on Rivanna

    Description The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling. Local support is not available. The package is supported by its developers through their documentation site. VASP is licensed software and licenses are issued to individual research groups. Each group must build and maintain its own copy of the code. Software Category: chem For detailed information, visit the VASP website. Available Versions To find the available versions and learn how to load them, run: module spider vasp The output of the command shows the available VASP module versions. For detailed information about a particular VASP module, including how to load the module, run the module spider command with the module’s full version label.