[gmx-users] tricky business
mbx0009 at yahoo.com
Thu Jul 5 17:07:12 CEST 2012
In June 2005 Berk Hess wrote (in this list):
> Determining ionic solvation free energies is very tricky business,
> experimentally as well as theoretically.
> Last week I heard a talk by P. H. Hünenberger who explained
> all the proper corrections you need to make for different electrostatics
> treatments to obtain the correct energy. For PME several corrections
> are required (most of which are not in the code).
are they NOW? if so what are they? ... and which are the corrections that were already implemented
in 2005? (i didn't find anything in the manual, neither in terms of methods nor references)
I don't know what P. H. Hünenberger said in his talk, but i am mostly concerned
about correction terms discussed here: J. Phys. Chem. 1996, 100, 1206-1215
Why be happy when you could be normal?
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