FFTK Atom types

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Mar 27 2013 - 02:21:13 CDT

I am looking for a comprehensive list of atom types for charmm27 ff to
use with namd/vmd/fftk. I was only able to find partial lists, such as
at <http://www.chem.cmu.edu/courses/09-560/docs/msi/ffbsim/B_AtomTypes.html>

With inorganic molecules, such as NO, the selection of atom types is
not obvious (for me). With NO I placed in FFTK atom type NO2 for
nitrogen and atom type OM for oxygen (tentatively). H-F optimization
was carried out but I am still in doubt.


francesco pietra

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