[gmx-users] Proline on OPLSSaa

[Mark Abraham]

Mauro Puppett wrote:
> -----------------------------
> 
> Sorry but I'm not able to solve the problem.
> I've added the impropers for ACE and PRO but I still have warnings.
> Checking the lines, the warning refers to the dihedrals of the methoxy group. I'm not able to find anywhere how to fix this problem.
> Could you please help me again?

Probably, your force field doesn't have dihedrals for methoxy. You'll 
have to parametrize yourself, or search the literature for others who 
might have done it. Check out 
http://wiki.gromacs.org/index.php/Parameterization

Mark