Questions tagged [molecular-mechanics]

Refers to the modeling of molecular systems with classical mechanics (e.g. Hooke's Law).

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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 ...
11
votes
1answer
35 views

Rule-of-thumb for Morse potential cutoff in molecular dynamics?

Is there a rule-of-thumb for selecting a cutoff for the Morse potential in molecular dynamics simulation? For instance, is it typically some multiple of the equilibrium distance?
8
votes
0answers
91 views

What are the main mathematical approaches to materials modeling? [closed]

What are the main mathematical approaches to materials modeling? This can include both analytical (closed-form) and numerical techniques.
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)?