On 30 janv. 2012, at 20:34, Eric Pettersen wrote:
The MMTK toolkit that Minimize uses does not have support for bromine currently. Nonetheless there are some parameter files for bromine and iodine obtained from PyMOMO (http://www.pymomo.de/) that seem reasonable that, if you drop them into the right place in your Chimera distribution, should get your bromonaphthalene minimization to work. For convenience, I've attached the files. The "right place" is <your chimera installation>/lib/python2.7/site-packages/MMTK/Database/Atoms/ [on Windows or Linux] or Chimera.app/Contents/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/MMTK/Database/Atoms/ [on Mac]. Hopefully MMTK will directly support these elements in future releases.
They will be in the next release. Konrad. -- --------------------------------------------------------------------- Konrad Hinsen Centre de Biophysique Moléculaire, CNRS Orléans Synchrotron Soleil - Division Expériences Saint Aubin - BP 48 91192 Gif sur Yvette Cedex, France Tel. +33-1 69 35 97 15 E-Mail: research at khinsen dot fastmail dot net ---------------------------------------------------------------------