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Molecular Modeling
How to Parameterize a Small-Molecule Ligand for a GROMACS Simulation: CGenFF vs ACPYPE vs ATB
Learn how to build a GROMACS-ready ligand topology. Compare CGenFF, ACPYPE and ATB, then prepare a defensible protein-ligand system step by step.
DA
Dr. Abdul Rajjak Shaikh
·
9 min read
June 30, 2026
Updated
Programs
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