[gmx-users] gro to itp

Anubha Agrawal anubha.chemeng at gmail.com
Fri Oct 26 13:22:27 CEST 2018

Hello gmx users,

I have a .gro file of a new molecule and want to obtain .itp file from it.
I am using CHARMM force field. I have added the new residue ‘LIG’ of the
molecule in the rtp file of charmm force field folder and obtained the gro
file. Following is the molecule of my interest, please give me suggestions.
[image: image.png]

Anubha Agrawal

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