[gmx-users] gro to itp file

[Justin Lemkul]

On 10/27/18 2:53 AM, Anubha Agrawal wrote:
> Yes @soumadwip sir, you are right but my residue entry in .rtp file lacks
> the information of dihedral and angles so I won't get the files supposed to
> obtain from pdb2gmx. I want to know if there is an option to
> self-consistently generate angles, proper dihedrals, and improper dihedrals
> for the present molecule where I've already identified the correct atom
> types and bonds?

Impropers have to specified explicitly in the .rtp entry if your 
molecule requires them. Angles and dihedrals are all generated by 
pdb2gmx from the bonded structure.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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