[Chimera-users] Minimization units
eortega at klingon.uab.es
Fri Sep 6 09:18:57 PDT 2013
Dear Chimera dev. team,
I have a very simple question regarding Energy Minimization. The energy
units are kcal/mol or kJ/mol?
In this function, chimera uses the MMTK function to calculate the energy,
and, as far as I know, MMTK energy units are kJ/mol (in
share/MMMD/MMTKinter.py the units of the length are corrected to angstroms,
but the energies don't).
I took a look in the previous e-mails of the chimera-users list. I saw some
texts that refers to the energy in kcal/mol and I am a bit confused.
Thank you for your time.
Elisabeth Ortega Carrasco, Ph.D. Student
Molecular Modelling of Transition Metal Systems Group
Lab. C7/153, Chemistry Department
Universitat Autonoma de Barcelona
email.: eortega at qf.uab.cat
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Chimera-users