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Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!
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Computational Modeling Tutorials
Presentations
Cloud Computing
Machine learning
Aug 24, 2023
2 min read
Computational Modeling Tutorials
Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation
Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...
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