[ase-users] Mixing calculator

[Ask Hjorth Larsen]

Am Mo., 29. Juni 2020 um 18:21 Uhr schrieb nancy via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Hi,
>
> I am writing a MD code for one metal ions solves in water. I want to use different calculator for ion-water interaction and solute. Therefore I use mixing calculator (SumCalculator). I have code:
>
> atoms=read(‘file of the whole system')
> atoms_metal=atoms[list(range(19))]
> atoms_solution=atoms[1:]
> atoms_metal.cal=LennardJones(sigma=sigma_t, epsilon=epsilon_t)

atoms_metal.calc =

Best regards
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