molssi-seamm
There are 25 repositories under molssi-seamm topic.
molssi-seamm/seamm
The core of the SEAMM environment and graphical interface.
molssi-seamm/molsystem
Molsystem provides a general class for handling molecular and periodic systems
molssi-seamm/psi4_step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
molssi-seamm/lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
molssi-seamm/seamm_widgets
Custom widgets to support the MolSSI Framework
molssi-seamm/dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
molssi-seamm/loop_step
A SEAMM plug-in which provides loops in flowcharts.
molssi-seamm/mopac_step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
molssi-seamm/packmol_step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
molssi-seamm/seamm-cookiecutter
A cookiecutter template for a plugin for SEAMM Flowcharts
molssi-seamm/seamm_util
Utility classes and functions that support other MolSSI tools
molssi-seamm/control_parameters_step
A plug-in for control parameters, e.g. command line arguments, for SEAMM
molssi-seamm/crystal_builder_step
A SEAMM plug-in for building crystals from prototypes.
molssi-seamm/custom_step
A step in the workflow for custom Python code
molssi-seamm/forcefield_step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
molssi-seamm/from_smiles_step
A SEAMM plug-in for creating structures from a SMILES string.
molssi-seamm/molssi-seamm.github.io
Web pages for SEAMM
molssi-seamm/read_structure_step
A SEAMM plug-in to read and write common formats in computational chemistry
molssi-seamm/seamm_ff_util
Read and write forcefields, assigns them to molecules, and create energy expressions.
molssi-seamm/seamm_jobserver
The JobServer for the SEAMM environment.
molssi-seamm/set_cell_step
A SEAMM plug-in for setting the periodic (unit) cell.
molssi-seamm/supercell_step
A SEAMM plug-in for building supercells of periodic systems.
molssi-seamm/system_step
A step for working with the molecular/crystal system in SEAMM
molssi-seamm/table_step
A SEAMM plug-in for data tables in a flowchart.