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 - 08:00:06 PST
