How to Run MD Simulation in GROMACS After CHARMM-GUI Ligand Parameterization Output (Full Workflow)
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How to Run MD Simulation in GROMACS After CHARMM-GUI Ligand Parameterization Output (Full Workflow)
In this video, we will perform a complete molecular dynamics (MD) simulation in GROMACS after generating ligand parameters using CHARMM-GUI. You will learn how to take CHARMM-GUI topology files and successfully run a protein–ligand simulation workflow in GROMACS, including: System setup and file preparation Energy minimization NVT and NPT ...
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