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

From: Goetz, Andreas <>
Date: Wed, 18 Jan 2017 22:14:30 +0000

Hi Pengfei,

You can always add a bias (e.g. harmonic distance restraints) to any simulation, this also holds for QM/MM with mechanical and with electrostatic embedding. The text you refer to in the manual just points out that in mechanical embedding there is no direct effect of the embedding environment on the QM electron density through electronic polarization.

All the best,

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

> On Jan 18, 2017, at 2:04 PM, Pengfei Li <> wrote:
> 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,
> Pengfei
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Wed Jan 18 2017 - 14:30:04 PST
Custom Search