[chimera-dev] Following on new atom types (again)

[Elisabeth Ortega]

Dear Chimera dev. Team,


I'm trying to do the same as JD. The message that I receive is when I try
to minimize is "Element Pt (atom #0.1.A at PT1) is not currently supported".
As Mr Pettersen told me before, I defined the parameters of PT in
heme-iron.frcmod file in ../bin/amber/dat/leap/parms and I also defined the
"pt" atom in the MMTK Database. Then I added the charges without  the
covalent bond between the PT and its neighbours and finally I try to
minimize with and without the bonds. Nothing happens.
Probably I'm modifying the wrong files...

Then, I have other question to you regarding the IDAM Type. When I
minimize, the N3 atoms become N3+. How can I change it?


Thank you so much for your time and your patience.


-- 
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.: ortega.elisabeth at qf.uab.cat
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