> I wanted to generate a prep file for a small molecule, which is basicly
> methionine but with both C-ter and N-ter attached. In other words, it has
> both groups NH3+ and COO-.
See
http://www.u-picardie.fr/labo/lbpd/RED/
http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm
I can provide you R.E.D.-II if needed.
With R.E.D.-I/II, you get a Tripos format as final output: You can load this
file _instead_ of a prep.in file...
M = loadmol2 Mol_o1.mol2
saveoff M M.off
F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
--
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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Received on Wed Mar 23 2005 - 00:53:00 PST
