Information about vdw in MM
ridd... at gmail.com
Fri Feb 5 14:47:27 CET 2016
I'm trying to perform classical molecular dynamics with cp2k.
I want to define by hand the inter/intra parameter to have a better control
of the force field.
I have a doubt regarding the definition of the van der walls interaction.
I'd want to exclude all the intra-molecular vdw interactions, and switch on
only the inter-molecular vdw one.
Is it possible to do this on cp2k?
>From the keywords definition of the MM parameter it seems that it is
possible only to rescale the 1-4 vdw, while the others intra-molecular vdw
can't be excluded.
thank you in advance,
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