[Chimera-users] Minimization units
conrad at cgl.ucsf.edu
Mon Sep 9 08:47:34 PDT 2013
Chimera reports the numbers that MMTK computes, so that is in kJ/mol.
On 9/6/2013 9:18 AM, Elisabeth Ortega wrote:
> 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
> Tel.: +34935812857
> email.: eortega at qf.uab.cat <mailto:eortega at qf.uab.cat>
> Chimera-users mailing list
> Chimera-users at cgl.ucsf.edu
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