Tag
Computational Chemistry
Molecular Modeling Set Up WSL2 for GROMACS, Vina and Open Babel Install WSL2 on Windows and get GROMACS, AutoDock Vina and Open Babel running in one Ubuntu shell. Follow every command, path and… Dr. Abdul Rajjak Shaikh 14 min read Molecular Modeling How to Convert Molecular File Formats with Open Babel (PDB to PDBQT, MOL2 and SDF): A Beginner’s Guide Learn to convert PDB to PDBQT, MOL2, SDF and SMILES with Open Babel and get your docking files ready today. Dr. Abdul Rajjak Shaikh 9 min read Updated Material Science What Is Density Functional Theory (DFT)? A Beginner’s Guide A clear beginner's guide to density functional theory (DFT), how it predicts material and molecular properties from electron density, and how to… Dr. Abdul Rajjak Shaikh 6 min read Updated