Re: [modeller_usage] PD: Re: optimization schedule
Thank you very much. One last question: how are the atoms (residues) chosen for individual CG step? For example if residue span range is 10, does it mean that only first residues are optimized?
> On 5/31/12 10:26 AM, M wrote: > > I was asking about the Conjugate gradients optimization > > initializations (each step of adding additional restraints), not > > about the steps of one CG process. > > Before the schedule is used in comparative modeling, schedule steps with > a range larger than the length of your sequence are removed, since they > are redundant; see > http://salilab.org/modeller/9.10/manual/node267.html > > Ben Webb, Modeller Caretaker > -- > modeller-care@salilab.org http://www.salilab.org/modeller/ > Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage
On 5/31/12 11:06 AM, M wrote: > Thank you very much. One last question: how are the atoms (residues) > chosen for individual CG step? For example if residue span range is > 10, does it mean that only first residues are optimized?
I don't know what you mean by "first residues" here. The schedule isn't for picking which atoms are optimized (that is the job of the selection - see automodel's select_atoms method - which by default is all atoms). The schedule picks which *restraints* are optimized. If the span range is 10, that means all atom-atom restraints that act on atoms in residues at most 10 apart in sequence are optimized.
Ben Webb, Modeller Caretaker
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Modeller Caretaker