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