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Message 321: error - quaternion integrator failed

The quaternion algorithm has failed to converge. If the maximum number of permitted iterations is exceeded, the program terminates. Possible causes include: a bad starting configuration; too large a time step used; incorrect force field specification; too high a temperature; inconsistent constraints involving shared atoms etc.

Action:
Corrective action depends on the cause. Try reducing the timestep or running a zero kelvin structure optimization for a hundred timesteps or so. It is unlikely that simply increasing the iteration number will cure the problem, but you can try: follow the standard user response to increase the parameter mxquat. But the trouble is much more likely to be cured by careful consideration of the physical system being simulated. For example, is the system stressed in some way? Too far from equilibrium?



W Smith 2003-05-12