ligpargen, CgenFF, Charmm-GUI

Aashish Bhatt i tried ligpargen with opls force field also but its giving following error in adding ions step.

Fatal error: Syntax error - File ligand.itp, line 6 Last line read: '[ atomtypes ]'

Kindly help. I'm unable to proceed the md simulation.

Hi Sunidhi,

I am not a Gromacs user, but the error seems to indicate that the atomtype placement is incorrect. You can refer to the following tutorial for more information:

https://gromacs.bioexcel.eu/t/fatal-error-syntax-error-file-lig-itp-line-6-last-line-read-atomtypes-invalid-order-for-d/4221

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

Regards,

Aashish