Dear Amber-Users,
I have a problem with a glutathione connected to my protein over
a disulfide-bond.
I've created a parameter file for the glutamic-acid part of the
glutathione, and loaded it into leap.
Loading the protein works also, but when I want to save the prmtop and
inpcrd files, I'll receive this error-message:
Building topology.
Building atom parameters.
Building bond parameters.
Could not find bond parameter for: C - N3
Building angle parameters.
Could not find angle parameter: O - C - N3
Could not find angle parameter: C - N3 - H
Could not find angle parameter: C - N3 - H
Could not find angle parameter: C - N3 - H
Could not find angle parameter: C - N3 - CT
Could not find angle parameter: CT - C - N3
Building proper torsion parameters.
** No torsion terms for O-C-N3-H
** No torsion terms for O-C-N3-H
** No torsion terms for O-C-N3-H
** No torsion terms for O-C-N3-CT
** No torsion terms for CT-C-N3-H
** No torsion terms for CT-C-N3-H
** No torsion terms for CT-C-N3-H
** No torsion terms for CT-C-N3-CT
Building improper torsion parameters.
total 1093 improper torsions applied
Building H-Bond parameters.
Parameter file was not saved.
So I would say, that there is something wrong with my parameter file.
My question is:
- Is it OK to create a parameter file just for the glutamic-acid
part, or do I have to create it for the whole glutadione?
Best regards,
German
--
German Erlenkamp
Institut fuer Pharmazeutische Chemie
Martin-Luther-Universitaet Halle
Wolfgang-Langenbeck-Str.4
06120 Halle/ Saale
E-Mail: german.erlenkamp.pharmazie.uni-halle.de
Phone: (49)345 - 55 25 194
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Received on Fri Dec 02 2011 - 07:30:04 PST
