[gmx-users] gro to itp

[Bratin Kumar Das]

Use acpype

On Fri, Oct 26, 2018, 4:53 PM Anubha Agrawal <anubha.chemeng at gmail.com>
wrote:

> 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]
> Thanks
>
> Regards’
> Anubha Agrawal
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