Depends on what properties you want to model. Nevertheless, you can check out LAMMPS, which is a typical molecular dynamics simulator.

I agree. Comsol is the one to shoot for so far. But if you are doing finite element analysis on mechanical system, Ansys is another one which might work better than comsol because comsol is sort of a comprehensive system, which allow you to do a lot of things, as long as you purchase their individual modules.

If you are working on corrosion or environmental degradation of materials, I would suggest you to use COMSOL, else Accelrys. For mechanical properties and FEA, you should use ABAQUS. 

I agree with the researchers, where you can use COMSOL.

I agree with Atul Tiwari and Xiang Zhang. Moreover you can use Castem (Cast3M)  a free numerical simulation used in structural mechanics. But,  I think  Matlab&Simulink is the best software. 

Thanks for the responses, nonetheless I need the links to purchase these software. I really appreciate your contributions

In my opinion LAMMPS  ,is a typical molecular dynamics simulator.

Dear Jimmy Lolu Olajide,

It's difficult to answer your question properly without knowing what kind of experiments you're interested in. What kinds of length- and time-scales are you interested in? Are you interested purely in mechanical properties, or are you also interested in chemical or electronic properties?

Yours sincerely,

Phil Hasnip

Dear Jimmy,

I think Material Studio in one of the best software for material charaterization. This is because you have access to several tools that will assist in molecular/structural modelling and simulation of electronic, physical, chemical and mechanical properties. Even STM, XRD, absorption------------- and so many simulations can be conducted.

I think material studio, ADF and virtual nano lab are good softwares for simulation.

In my opinion COMSOL Multiphysics and Salome-Meca (Open Source) is very useful.

Lol...funny to see this tread still active after 6 years. I was just testing the waters then. Nonetheless, thank y’all for your contributions.

You can find on Materials studio. Choice also depends on the properties one wants to study. There are a few packages which imbibe specific methodologies need to be considered to predict properties. These methodologies may not be in other packages.

How does PES help in choosing +U

I'm not sure what you mean K. B. Joshi . Are you talking about a Hubbard U term, for example in a DFT+U calculation, or something else? It sounds like it should be a question in its own right.