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Re: [modeller_usage] restraint check

Ryan wrote:
I am currently modelling a system with a fair amount of restraints (symmetry, secondary structure, and distance) that takes over an hour to model. I have found that if i make a mistake in naming one of the residues/atoms in one of my restraints, that the program does not catch this right away, but will crash after about an hour when it finally notices that the restraint is invalid. This is a pretty inconvenient way in realizing my input mistakes, and am wondering if there is a way to have Modeller check that all of my restraints are valid before the program begins processing the models.

Modeller cannot check whether the restraints are valid until it knows how many atoms are in your system, so you're always going to have to wait for the initial model to be generated. But your custom restraints are applied anyway after that model is generated, after the homology-derived restraints, so are you saying that the generation of the initial model and homology-derived restraints takes an hour? That seems excessive.

	Ben Webb, Modeller Caretaker
Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage