I am doing simulated annealing with torsional dyamics for a homodimer, XPLOR-NIH 2.25, and am having problems with the dynamics internal statement for breaking up rings. If I don't include segid in the break and hinge statements, the run continues, although it eventually chokes on parsing errors. If I explicitly include separate break and hinge statements for both segments, the run crashes with the following error:
!!AT_Build::buildNode: bendtorsion: specified atoms not bound. terminate called after throwing an instance of 'InternalDynamics::Exception Any help would be appreciated! Thanks, Tom Pochapsky
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