On Sun, Jul 13, 2014 at 4:24 AM, Kshatresh Dutta Dubey <kshatresh.gmail.com>
wrote:
> 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.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Jul 13 2014 - 09:30:03 PDT
