[gmx-users] Turn off the diheral energy

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 29 23:18:39 CET 2008

Myunggi Yi wrote:
> Dear users,
> I have borrowed some atom types from "ffgmx" for my new molecule, and
> I'm getting distorted molecule. (I'm expecting a plane ring shape, but 
> I'm getting chair shape, especially attached hydrogens)
> However, I can't find which one is which one.

Mixing force fields is an intrinsically bad idea. See 

> Is it possible to turn off dihedral energy (proper and improper) for a 
> certain molecule?
> If yes, then how can I do this?

Comment out these parts of your topology file.


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