Dear Amber users,
I am trying to obtain some bonded parameters from QM frequency
calculations, using the CartHess2FC.py program in Amber. I am using
CartHess2FC.py version 3.0 for this purpose. However, when checking the
output I sometimes obtain weird values:
===========================Bond Parameters===========================
Atom 1 | Atom 2 |Bond Force Constant|Equilibrium Bond Distance
LIG1.C | LIG1.S | (160.9+0j) | 1.8068
I was surprised to observe this behaviour and I do not understand the
reason for this to happen. Has anyone experienced such an error? I could
not find anything related to this issue. I would appreciate any feedback if
someone has already experienced this.
Many thanks!
Best regards,
Jon Uranga
--
*********************************************************
Jon Uranga, PhD
ORCID: 0000-0002-1256-6656
Institute of Physical Chemistry
Computational Chemistry and Biochemistry Group
Tammannstr. 6
37077 Göttingen
Germany
Office Phone: 33131
E-mail: jon.uranga.chemie.uni-goettingen.de
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Received on Tue Nov 02 2021 - 05:00:02 PDT
