[gmx-users] choice of ΔQm Optimized Energy

[Justin Lemkul]

On 1/25/20 12:59 AM, Yogesh Sharma wrote:
> Greetings everyone,
> I was looking at the parameter files of a ligand. I found four files of
> ligand  under the same name but differences were there in ΔQm Optimized
> Energy
> -1556371.3071 kJ.mol-1
> -0.525
> 0.429
> -0.250
> which one should I use for my ligand interaction studies?

There's no way to know based on the information provided. What did you 
download? To what do those values correspond? The first number looks 
like a configurational energy in absolute QM terms but that's not a 
physical value that an MM force field can reproduce. The other values 
could correspond to any different number of properties. What are they?

-Justin

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Justin A. Lemkul, Ph.D.
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