Chemistry Simulation Tools
Selected Chemistry Simulation Tools
These are some of the nanoHUB simulation tools that can be used for education or research in chemistry. Please send the group manager any suggestions for additional tools to add. All nanoHUB tools can be found here: https://nanohub.org/resources/tools.
This page contains the following chemistry simulation tools:
- ab initio simulations with ORCA
- UV/Vis Spectra simulator
- Theoretical Electron Density Visualizer
- Polymer Modeler
- nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling
- MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate
- Coarse Grain Lipid Simulator
- Tensile Mechanics of alpha-Helical Polypeptides
- NP Cyclic Peptide Ion Channel Model
ABINIT is a package whose main program allows users to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using pseudopotentials and a planewave basis.
ABINIT also includes options to optimize the geometry according to DFT forces and stresses, to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors.
In addition to the main ABINIT code, different utility programs are provided.
The ORCA tool allows the user to perform ab initio simulations on molecular systems. The levels of theory range from post-Hartree-Fock methods to density functional theory including various functional and basis sets. The tool allows geometry optimizations with or without constrains, normal modes analysis and automatic ionization energy calculation.
Powered by ORCA an ab initio, DFT and semiempirical SCF-MO package from Max-Planck-Institute for Chemical Energy Conversion, Germany.
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties.
Simulated polymerization, equilibration, and characterization of molecular models.