Re: [AMBER] Query about QM/MM scanning using amber

From: Jason Swails <>
Date: Sun, 13 Jul 2014 09:15:58 -0700

On Sun, Jul 13, 2014 at 4:24 AM, Kshatresh Dutta Dubey <>

> Dear Users,
> Is it possible to perform QM/MM potential scan using amber 14 QM/MM
> interface? I will be thankful for all suggestions.

​Yes. You can set up geometric restraints using the nmropt option and then
do either a minimized scan for a potential energy surface or a run MD along
the reaction coordinate and get a free energy via umbrella sampling. It
doesn't matter what potential you use for this functionality
(semi-empirical QM/MM, ab initio QM/MM via the EXTERN interfaces, etc.)

If you want more specific help, provide a more specific question.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Sun Jul 13 2014 - 09:30:03 PDT
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