[Chimera-users] extracting real numerical values for steric energies

Fenton Heirtzler heirtzlerchempro at gmail.com
Mon Jun 5 11:04:06 PDT 2017

I'm using Chimera to optimize the structures of several small-molecule
transition metal complexes. The goal is to compare the steric energies of
different diastereomers.

​'ve searched the local documentation on version 1.11.2 (Macintosh) for the
term "Minimize structure" but found nothing which actually described the
meaning,number format,  reference points and units which are produced by
the "Minimize Structure" command and appear in the "Reply log".

For example, the potential energy values which are returned can be either <
0 or > 0 (!!)

If a minimization is occurring, then the force field will describe those
parameters - but the preceding values make no sense.

Some advice and instruction would be appreciated.


*Dr. Fenton Heirtzler*
Phone: +1-301-312-5145
LinkedIn <http://www.linkedin.com/in/fentonhorgchem/>
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