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Re: [modeller_usage] CA-CA restraints



Mensur Dlakic wrote:
Is there any way to force Modeller to generate restraints for consecutive CA atoms instead for every other one? What is the reason for excluding i, i+1 restraints for CA atoms?
The i, i+1 CA-CA restraint (also the N-O and sidechain-sidechain 
restraint) is excluded because it would conflict with the stereochemical 
backbone restraints, but you can certainly turn it back on. Just modify 
or override the mkhomcsr method in the automodel class 
(modlib/modeller/automodel/automodel.py). The ranges for all three of 
these restraint types are currently set to (2, 99999). Just change them 
to (1, 99999).
	Ben Webb, Modeller Caretaker
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