Hello,
I want to perform a calcultion of a molecule on a slab and including TS-vdW correction. However, I want to optimized the interaction between the molecule and the first layer of the slab but when I relax this complex I want to ignore vdW interaction between the atoms in the first layer of the slab and include them in the molecule and beween the first layer of the slab and the molecule.
Is there a method to do this?
THANKS!!!
Ido
Ignoring vdw interactions between specific atoms in relaxation
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ido
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Ignoring vdw interactions between specific atoms in relaxation
Last edited by ido on Fri Sep 20, 2013 12:04 pm, edited 1 time in total.
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support_vasp
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Re: Ignoring vdw interactions between specific atoms in relaxation
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