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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20120824/d12fccf1/attachment.html
