Author Topic: van der waals force calculation in atk 11.2  (Read 2176 times)

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Offline Zexter

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van der waals force calculation in atk 11.2
« 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.


Offline Anders Blom

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Re: van der waals force calculation in atk 11.2
« Reply #1 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.