LJ to semi-empirical

ivan solt... at yahoo.com
Thu Sep 13 10:18:09 UTC 2007

Dear All,

i am trying to reproduce the diffusivity (and g(r)) of a classical
water model (TIP3P) with semi-empirical water (probably AM1, might be
PM3). For this aim, i would like to add an artificially tuned Lennard-
Jones term to the AM1 energy. Where do you think i should touch the
cp2k code to do that? Many thanks in advance for any idea


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