[gmx-users] Making separate topology file for QM atoms

bharat gupta bharat.85.monu at gmail.com
Fri May 13 04:00:28 CEST 2016

Dear Gromacs Users,

I am interested to know how to create a separate topology file for the QM
atoms of a system. It would be of great help if somebody can explain this.

For my QM system, I need to include the active site residues + ligand.

*Best Regards*

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