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

[Justin Lemkul]

On 12/3/19 8:19 AM, Nikhil Maroli wrote:
> 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.

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

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Justin A. Lemkul, Ph.D.
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