[AMBER-Developers] Names of ACE hydrogens

From: Holger Gohlke <gohlke.uni-duesseldorf.de>
Date: Fri, 8 Dec 2017 09:21:04 +0100

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


Dr. Holger Gohlke
Professor fuer Pharmazeutische/Medizinische Chemie

Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf

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
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