vivek sharma wrote: > I am a regular user of MODELER and I use 6v2. > > But now when I was generating 50 structures of a target using some > templates, program ran fine till generating first 28 structures but died > in 29 structure generation with the error mentioned below (please see > below). > For, the first time I have observed this error. What can be the problem. > In the last statements of optimization schedule in log file you can see > the current value of energy is mentioned by 'NaN'. What does this mean, > looks like 'energy' has gone out of certain limits.
NaN is 'not a number', and you're right - it probably means that the energy has increased so much that it's gone out of the limits of the datatype. You probably have a very bad initial structure, or an odd set of restraints - you could try a short initial optimization to relax the structure before trying to build your model.
Ben Webb, Modeller Caretaker