Information about vdw in MM

mark ridd... at gmail.com
Fri Feb 5 14:47:27 CET 2016


Dear all,

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,

Marco


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