Hello Diego-- > > Thanks for getting back to me. I have added the -thread_filename > option and the error in the thread files is now:
> SystemError: xplor-nih error: PairPot<Kernel>::updateNeighborBin: > number of atoms changed after construction. > There is a limitation in the current implementation of RepelPot, that atoms cannot be added or removed after a RepelPot term is created. In your case, I believe create_EnsWeights is called afterwards, and it adds pseudo-atoms to represent ensemble weights. If you move the RepelPot setup further down in the script, to immediately before the line bond = AvePot(XplorPot,"BOND") then this issue should be solved. Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
