[MMTK] Defining a molecule using cartesian coordinates

Alan Grossfield alan@groucho.med.jhmi.edu
Wed, 24 Mar 1999 15:51:00 -0500


:amber_charge = {C: 0.0, H1: 0.1, H2: 0.1, H3: 0.1, H4: 0.1}
BTW, I think this is a problem: methane shouldn't have a net
charge of +0.3.  ;)
Does MMTK check for non-integer charged molecules?  I know CHARMM does, 
but I've not tried to do such things with MMTK.

Alan Grossfield
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