UsefulLinks
Chemistry
Specialized Chemistry
Computational Chemistry
1. Introduction to Computational Chemistry
2. Mathematical and Physical Foundations
3. Potential Energy Surfaces
4. Molecular Mechanics Methods
5. Quantum Mechanical Methods
6. Molecular Dynamics Simulations
7. Monte Carlo Methods
8. Energy Minimization and Optimization
9. Hybrid and Multiscale Methods
10. Property Calculations
11. Solvation and Environmental Effects
12. Free Energy Methods
13. Excited States and Photochemistry
14. Solid State and Materials
15. Computational Tools and Software
16. High-Performance Computing
17. Best Practices and Validation
15.
Computational Tools and Software
15.1.
Quantum Chemistry Packages
15.1.1.
Gaussian
15.1.2.
ORCA
15.1.3.
Q-Chem
15.1.4.
NWChem
15.1.5.
Psi4
15.1.6.
GAMESS
15.2.
Molecular Dynamics Software
15.2.1.
GROMACS
15.2.2.
AMBER
15.2.3.
CHARMM
15.2.4.
NAMD
15.2.5.
LAMMPS
15.2.6.
OpenMM
15.3.
Visualization Tools
15.3.1.
VMD
15.3.2.
PyMOL
15.3.3.
ChimeraX
15.3.4.
Avogadro
15.3.5.
GaussView
15.3.6.
Molden
15.4.
Analysis Software
15.4.1.
MDAnalysis
15.4.2.
MDTraj
15.4.3.
CPPTRAJ
15.4.4.
VMD Plugins
15.5.
Workflow Management
15.5.1.
Input File Preparation
15.5.2.
Job Submission Systems
15.5.3.
Output Processing
15.5.4.
Data Management
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16. High-Performance Computing