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MODELLER users -
I have succeeded through several rounds of template-based and loop modeling with MODELLER (v6.1).
I would now like use my last model structure to build an all-atom model (include Hs), eliminate all template-based restraints, and try a round of simulated annealing with the other CHARMM parameters turned on. Can anyone show me an example of how to set this up? Any precautions for CHARMM settings?
Many thanks,
Tom Duncan -- Thomas M Duncan Research Associate Professor Dept Biochemistry & Molecular Biology Institute for Human Performance, Rm 4311 SUNY Upstate Medical University 750 E Adams St Syracuse, NY 13210