How to generate ligand.itp and ligand.gro files for md simulation using amber14 force field?

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Vinnarasi Saravanan

Hi Sunidhi Bhatt,

The GROMACS tutorial provides clear instructions; please follow them. First, you need to generate a parameter file for your ligand (ligand.str) using the Amber force field. You can use either Antechamber or acpype for this. After generating parameters for your molecule, proceed to generate the .gro file for your ligand.

Please take a look into it:

http://www.mdtutorials.com/gmx/complex/02_topology.html

Harvinder Singh

Sunidhi Bhatt You can try webserver for the same i.e., Ligpargen and Swissparam. All the files will be generated in a single job.

All the best!!!

Sunidhi Bhatt

@Harvinder Singh sir i tried all of them but facing atomtype error.

Sunidhi Bhatt if you can share smiles for the same I can try on my side…

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