[AMBER] Dihedral parameters

From: Jungho Yang <ps.jhyang.gmail.com>
Date: Tue, 23 Feb 2016 10:54:36 -0500

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
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