QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Zexter on January 24, 2011, 11:28

Title: van der waals force calculation in atk 11.2
Post by: Zexter on January 24, 2011, 11:28

hi all
    So with the Atk 11.2s atk classical engine we can compute with classical potentials(brenner potential).Is it possible to introduce user defined pairwise potentials say Van der waals term or so which would be of great use with a classical md tool.

Title: Re: van der waals force calculation in atk 11.2
Post by: Anders Blom on January 24, 2011, 11:58

Not yet :) But it's definitely the plan to make this a rather open framework that allows the user to add his own potentials in the future.