Dear all,
Nadine came across the issue that in ... /dat/leap/lib/aminont12.lib the
names of ACE hydrogens were changed from HH31, HH32, HH33 to H1, H2, H3.
While this seems nicer, it means that we would need to redo all computations
for the FEW tutorial.
Would it be possible that we also keep the old HH31, HH32, HH33 names for
backward compatibility?
Best regards
Holger
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Dr. Holger Gohlke
Professor fuer Pharmazeutische/Medizinische Chemie
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
Tel.: (+49) 211-81-13662; Fax: (+49) 211-81-13847
Email: gohlke.uni-duesseldorf.de
URL: http://cpclab.uni-duesseldorf.de
++++++++++++++++++++++++++++++++++++++++++++++++++
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Received on Fri Dec 08 2017 - 00:30:03 PST
