[AMBER] About constraints on QM system of QM/MM simulation

From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Wed, 18 Jan 2017 16:04:07 -0600

Hello everyone,

I have a quick question about doing QM/MM calculations with AMBER and Q-Chem. In the page 142 of Amber16 manual it said: "Mechanical embedding is useful to impose steric constraints on the embedded QM system” (after equation 10.4), does this mean the electrostatic embedding strategy is not applicable when someone want to add steric constraints (for example using harmonic constraints) on the atoms in the QM region? Thanks!

Best regards,
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Received on Wed Jan 18 2017 - 14:30:02 PST
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