[gmx-users] amide-capped C-terminus; OPLS force field

[Sahil Lall]

Hi,

>> You need to add ions in the system to neautralise.
>> 
>> and i think -0.18 qtotal considered as zero.
> 
> That is absolutely not the case. Rounding errors should never amount to 0.001 or even less.

Thank you for clarifying that Justin, that is what I also thought too 

> If the OP is looking at charges in ffnonbonded.itp, those are never used and have no bearing on what should actually be defined in the topology.
> 
> -Justin
> 
> --

But this leaves me with the original problem. Is there no way to have an
amide C terminus and yet maintain neutrality of the system (with of
course qtotal for everything else = 0 in the topology file)? 

- Sahil