Questions tagged [interatomic-potentials]

Questions related to the various types of interatomic potentials that are used in materials modeling.

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13
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2answers
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What is the cutting edge for open-source Force-Field generation?

The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
18
votes
1answer
208 views

How to optimize zinc oxide bulk structure at certain pressure with LAMMPS

I am trying to simulate the Zinc oxide bulk structure (periodic) at constant pressure(0.0 ~ 20.0 GPa) to observe phase transition with LAMMPS. However, I approached a problem that the fluctuating ...
13
votes
0answers
54 views

Help in developing skill in force matching of interatomic potentials?

I am building skills in using force matching from AIMD data (nonlinear least-squares minimization) to generate interatomic potentials for use in classical MD. I understand the concepts of selecting ...
14
votes
0answers
68 views
+50

Why do interaction potential parametrizations of bulk systems not work for corresponding nano-systems?

I am studying several thermodynamics properties of crystalline iron oxides ($\ce{Fe3O4}$, $\gamma-\ce{Fe2O3}$) in their solid phases by MD simulations. At the moment, I am facing many difficulties in ...
27
votes
2answers
166 views

Machine learning interatomic potentials for molecular dynamic simulations: are they good?

I know the general question of machine learning in computational chemistry has been already raised here: What is the current status of machine learning applied to materials or molecular systems? ...
33
votes
3answers
317 views

In molecular mechanics, how are van der Waals forces modelled?

In terms of energy, how are van der Waals forces modelled (are there formulas/laws that govern these)?