Jung, let's you and I take this offline. lulz.
On Tue, Feb 23, 2016 at 10:54 AM, Jungho Yang <ps.jhyang.gmail.com> wrote:
> Hi,
>
> I am very new to force field development. I wonder what I should compare
> between MM and QM results.
>
> I have done QM calculation for PES of C2H4ClF. Now I want to use this
> result to get new AMBER parameters of C2H4ClF.
>
> Here is my question. I want to know the right way to run MM to compare with
> QM results.
>
> 1. PBC?
> 2. How many molecules?
> 3. Include non-bonded interactions?
>
> Kinds,
> Jung
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Received on Tue Feb 23 2016 - 09:00:03 PST
