VMD-L Mailing List

From: Jeevan Patra (jeevanpatra96_at_gmail.com)
Date: Sun Jul 30 2023 - 09:18:11 CDT

I am trying to perform steered molecular dynamics of a protein-ligand
complex using QwikMD. During the structure check, the ligand was annotated
as hetero and the red warning message was a topological parameter error. I
tried to edit, rename, and change the ligand type still there is an error.
Ans in few residues it is showing as torsional marginal outliers errors.

Please look at the attached screenshot. Please assist me with this.

Best,
Jeevan.


Screenshot_from_2023-07-23_18-21-19.png