Model Hexagonal Ice Ih using C++: Tips & Visualizations

[pazmush]

Hexagonal ice??

Has anyone ever modeled hexagonal ice Ih using c++ before??

Or has anyone got any tips on how to visualize the structure?

 

[alxm]

I'm sure someone has. But the choice of programming language wouldn't normally be the first consideration. What kind of model did you have in mind?

There's quite a lot of software out there, open source, commercial and otherwise for all types of chemical calculations, modelling and visualization. There's also a plethora of books on computational chemistry.

 

[pazmush]

Could you recommend any specific books?

Or programmes?

 

[Borek]

Nobody will be able to help as long as you don't explain what exactly you want to model. "Hexagonal ice" is rather ambiguous.

 

[alxm]

Could you recommend any specific books?

Or programmes?

You'd have to tell me what kind of model you want to do? Or at least what kind of properties you want to calculate, so that you can decide upon a model.

You could start with a book like Jensen's "Introduction to computational chemistry". It has a broad scope that covers most areas and methods.

 

[pazmush]

Ok, well I'm trying to model proton disordered ice Ih, and so far I've managed to draw an 8 molecule unit cell usiong c++ and openGL but its not very good, have you got any tips

 

[Borek]

Do you just want to draw a model, or do you want to model (ie calculate) some specific property of the ice?

 

[pazmush]

I would like to be able to produce proton disordered ice, using some kind of algorithm or somthing which i haven't quite figured out.

And i need to be able to make the crystal as big as possible , probably like a 5X5X5 or greater set of unit cells.

 

[pazmush]

Or maybe work some stuff out, that would be pretty good.

 

[pazmush]

Can anyone help with the proton disordering in c++?

Apparently its really easy.

Is think i understand the concept but my programming skills arent so hot so i don't really know wher eto start.

 

[Borek]

We still have no idea what you are doing.