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@qf.uab.cat
Chimera reports the numbers that MMTK computes, so that is in kJ/mol. Conrad 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@qf.uab.cat <mailto:eortega@qf.uab.cat>
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participants (2)
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Conrad Huang -
Elisabeth Ortega