On 2/23/10 5:06 AM, Saskia Bakker wrote:
OverflowError: check_inf__E> Atom 1 has out-of-range coordinates
(usually infinity).
The objective function can thus not be calculated.
It happens when running in CG mode and MD mode. The map is 140x140x140
pixels, which is already 1/8 of the complete map (using the complete
map gives the exact same error). There are 893 residues (6 rigid body
domains) in the model I am trying to fit. It gives the same error with
poly-Ala. Are these files too large?
This means that the forces on the system were really large at some point, which forced the coordinates to shoot off to infinity. This is usually an indication of a problem in your scoring function - perhaps two atoms were placed at the same position, for example. It's difficult to suggest a solution in your case, since it sounds like your system is OK, but you can certainly try modifying the rigid body regions or optimization parameters.
Ben Webb, Modeller Caretaker
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