Hi Yun-Xing-- > > I am wondering if linux xplor-nih version running on a > multi-cpu workstation can distribute the job (parallel calculation?)? > If not, is there any effort made towards that? Thanks. > > Yun-Xing Wang, > NCI (Frederick) > 301-846-5985
There has been some work toward that goal, but it has not been a priority: NMR structure calculation almost always involves an ensemble of structures, and parallelizing molecular dynamics is a difficult problem (which usually isn't very efficient). So, we think that parallelization on the multi-structure level is most appropriate. I would be interested in seeing what an auto-parallelizing compiler could do, though, as this would require little effort on our part. Charles -- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 FAX: (301) 402-2867
