<div dir="ltr"><div><div><div><div>Dear Chimera dev. team,<br><br></div>I have a very simple question regarding Energy Minimization. The energy units are kcal/mol or kJ/mol?<br><br></div>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).<br>
<br></div>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.<br><br></div><div><br></div>Thank you for your time. <br><div><div>
<div><div><div><br clear="all"><br>-- <br><div dir="ltr"><font><span style="font-family:trebuchet ms,sans-serif">Elisabeth Ortega Carrasco, Ph.D. Student</span><br style="font-family:trebuchet ms,sans-serif"><span style="font-family:trebuchet ms,sans-serif">
Molecular Modelling of Transition Metal Systems Group</span><br style="font-family:trebuchet ms,sans-serif"><span style="font-family:trebuchet ms,sans-serif">
Lab. C7/153, Chemistry Department</span><br style="font-family:trebuchet ms,sans-serif"><span style="font-family:trebuchet ms,sans-serif">
Universitat Autonoma de Barcelona</span><br style="font-family:trebuchet ms,sans-serif"><br style="font-family:trebuchet ms,sans-serif"><span style="font-family:trebuchet ms,sans-serif">
Tel.: +34935812857</span></font>
<font><br style="font-family:trebuchet ms,sans-serif"><span style="font-family:trebuchet ms,sans-serif">
email.: </span><a style="font-family:trebuchet ms,sans-serif" href="mailto:eortega@qf.uab.cat" target="_blank">eortega@qf.uab.cat</a></font></div></div></div></div></div></div></div>