[gmx-users] MD for inorganic compound

Michael Brunsteiner mbx0009 at yahoo.com
Tue Mar 28 19:27:17 CEST 2017

> Anjali Patel wrote:> What is the procedure of using gromacs specially for inorganic compound??> I am beginner for gromacs simulation package, I used it for organic
> compounds. But unable to understand how to deal with inorganic compounds
> and what about the force field and solvent we can use.
as Justin wrote, you can use gromacs to model any material on the molecular scaleas long as you have a decent force field.This being said: gromacs was originally built primarily with (bio-)organiccompounds in mind, and here the fixed partial charge model that is defaultin gromacs is good enough in many cases. When you deal with inorganic compoundsespecially with salts and/or materials in the solid state accounting for polarizability mightbe essential for getting good results. In this case you have two choices:
1) stick with gromacs and use the shell model. Here its worthwhile looking at the   work of Richard Catlow and co-workers. they did a lot of work in this field - however, 
  be careful here as published shell-model force fields are in most cases not widely tested  compared to the commonly used fixed charge force fields.

2) turn to DFT/plain wave basis set models and software 
   (see https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software)


> With regards
> Anjali Patel

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