KB Resources tagged computational-chemistry

Title Category Tags Skill Level
CHARMM Links to Install, Run, and Troubleshoot MD Simulations Learning charmm, molecular-dynamics, namd, computational-chemistry Beginner and Intermediate
DeepChem Tool pytorch, tensorflow, computational-chemistry Beginner, Intermediate, and Advanced
Gaussian 16 Tool gaussian, computational-chemistry Intermediate and Advanced
MDAnalysis - Python library for the analysis of molecular dynamics simulations Tool computational-chemistry, materials-science, python Beginner, Intermediate, and Advanced
Molecular Dynamics Tutorials for Beginner's Learning cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry Beginner
MOPAC Tool computational-chemistry Intermediate and Advanced