molssi-seamm Goto Github PK
Name: MolSSI SEAMM
Type: Organization
Bio: Simulation Environment for Atomistic and Molecular Modeling
Name: MolSSI SEAMM
Type: Organization
Bio: Simulation Environment for Atomistic and Molecular Modeling
MolSSI workflow step for Cassandra simulations
Tools for generating plots for computational materials/molecular science
A plug-in for control parameters, e.g. command line arguments, for SEAMM
A SEAMM plug-in for building crystals from prototypes.
A step in the workflow for custom Python code
Tools for building, testing, and deploying SEAMM
A plug-in for DFTB+ in a SEAMM flowchart
A step in SEAMM for calculating diffusion coefficients from molecular dynamics
A SEAMM plug-in for calculating energy profiles along coordinates
A SEAMM plugin for running FHI-aims
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
A SEAMM plug-in for creating structures from a SMILES string.
A SEAMM plug-in for the Gaussian quantum chemistry program
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
A SEAMM plug-in which provides loops in flowcharts.
Miscellaneous files and helpers for installing and running SEAMM
Web pages for SEAMM
Molsystem provides a general class for handling molecular and periodic systems
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
The OPLS forcefield
A SEAMM plug-in for building periodic boxes of fluid using Packmol
A SEAMM step for handling properties in the database.
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
A SEAMM plug-in for simple, quick minimization
A SEAMM plug-in to read and write common formats in computational chemistry
The core of the SEAMM environment and graphical interface.
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Open source projects and samples from Microsoft.
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Data-Driven Documents codes.
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