NEB/QMMM

[Matt W]

Hi,

the NEB calculation sits on top of the energy/force calculation - it 
doesn't care whether you are running DFT/classical pair potential/QMMM etc 
as long as it can calculate forces.

There are basic examples in the regtests that come with the code, and 
probably, examples/discussion on the forum.

I'd suggest trying to do a simple calculation with say empirical potentials 
before trying to get a whole NEB/QMMM system up and running.

Matt

On Tuesday, March 3, 2015 at 3:42:53 PM UTC, Narjes Khosravian wrote:
>
> Dear all,
>
> Is there any possibility to do NEB calculation for  QM part of QM/MM 
> setup. if so, dose any one have  example of input file?
>
> Thanks for your attentions and reply in advance.
>
> Narjes
>
>
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