From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Oct 21 2013 - 01:23:48 CDT
I don't know if this is different in the charmm ff, but usually the partial
charges are specific for compounds, or better called residues and not for
atom types. Therefore one would usually compute the partial charges for a
new residue from scratch for the whole molecule. I might be wrong here, but
the partial charges depend a lot or almost only on the chemical environment.
Means taking the charges from different molecules having a different
chemical environment , is IMHO wrong.
Von: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] Im Auftrag von
Gesendet: Sonntag, 20. Oktober 2013 17:01
Betreff: vmd-l: fftk-charges
I am trying to parametrize a compound for which most atomic partial charges
are already available in the CGenFF except for a few atoms. My question is:
do I need to run the QM water-compund calculations for all the H-bond donors
or acceptors atoms in my molecule or only for those whose atomic charge need
to be parametrized?
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