I got a forcefield (OPLS-AA in this case) that lists lennard-jones parameters for all homonuclear van der waals interactions. Is there a way to deduct the heteronuclear vdw-interaction parameters from those?


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Found the answer myself. In case someone else stumbles over this, the combining rules for Lennard-Jones parameters of van der Waals interactions are:

Distance parameter: $r_{XY}=\frac{1}{2}(r_{XX}+r_{YY})$ or $\sigma_{XY}=\frac{1}{2}(\sigma_{XX}+\sigma_{YY})$

Depth parameter: $\varepsilon_{XY}=\sqrt{\varepsilon_{XX}\varepsilon_{YY}}$


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