Aug 25, 20232 minComputational Modeling TutorialsConstrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during RelaxationFixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...
Jul 18, 20231 minComputational Modeling TutorialsHigh-throughput Computational Modeling Toolkits (continue to update)This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...
Jun 15, 20233 minComputational Modeling TutorialsCompile VASPsol codes into VASPVASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...