Simulation box definition

[SAcompuser]

So I was wondering how can I define the limits of the simulation space in NWChem? I have looked through the documentation and I haven't been able to find a solid answer myself. For example if I wanted to run a water dimer simulation using HF or DFT, how could I set up the simulation space to be a cubic box or sphere of around 12 Angstrom wide?

[Edoardo Aprà]

What NWChem module are you referring to? QMD ?

[SAcompuser]

I am referring to MD. My lab has developed some software that integrates with MD to do free energy simulations, and I need a way to constrain the water dimer to remain inside a box or a sphere. 

[Edoardo Aprà]

I was not aware that NWChem can perform  HF or DFT Molecular Dynamics simulations with a module other than the Gaussian-Basis-AIMD

Could you provide an input file showing the functionality you are referring to?

[SAcompuser]

I have attached the input file below

[Edoardo Aprà]

You are right.

I forgot about the old ab-initio MD module. I was not aware it was still functional.

It is not very likely that you will find much help on this topic on this forum.

The Gaussian-Basis-AIMD module is being actively developed, instead.