September 2004

CYANA (© by Peter Güntert) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from NMR. The combination of automated NOESY cross peak assignment, structure calculation with a fast torsion angle dynamics algorithm, and the ease-of-use of CYANA provide for unprecedented efficiency in NMR protein structure determination.

CYANA works with MPI, the message passing interface, the industry-wide standard protocol for passing messages between parallel processors.

Scott Malone, a System Integration Engineer in the Hartwell Center, met with Dr. Jie Zheng’s group on Thursday, September 9, 2004, to demonstrate the ease of CYANA job submission to the IBM Linux Cluster using LSF.

Scott gave runtime statistics for number of structures and cpu’s.