"ATTN, need revision" means the force field parameter is missing from the
current force field (gaff.dat) and it cannot be replaced by other similar
parameters as well as be calculated with empirical formula. This usually
happens when new atom types are introduced. In this situation, you might
double check the atom types, the connectivity (if the input file is an ac
file that is highly recommended). If everything is fine, you may manually
revise this parameter. Hope this may help you.
Best
Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
klamothe.uiuc.edu
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01/14/2004 02:07 Subject
PM AMBER: "ATTN, need revision"
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amber.scripps.edu
Hello,
Could someone explain to me the "ATTN, need revision" error that appears
sometimes in the frcmod file after running parmchk? I understand that this
is something I have to manually edit, but I'm not clear on exactly what it
is I need to change.
thanks,
Krissie
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Received on Wed Jan 14 2004 - 20:53:01 PST
