Dear BALBES users, Our web servers had a problem yesterday and now is working properly. But our cluster machine reaches its limit now. There are 23 users currently running BALBES jobs on the server and some of them submitted jobs twice using multiple space group candidate option, which means one user could take more than 10 CPUs on our cluster. All 96 CPUs on our cluster are occuppied at the moment. A few users are on queue waiting for free CPU now. Sorry about that.
Sorry for sending this email globally on CCP4bb. Fei 2009/6/25 Garib Murshudov <[email protected]>: > Dear all > > New version is automatic molecular replacement system - BALBES is now > available. > > In this version there are many new algorithms. These include: > > 1) Ensembles (pseudo-NMR models) are created automatically and used for > molecular replacement. Ensembles are created for each domain using local > domain database. For this class of domains are used. > > 2) Dealing with assemblies (protein-protein complexes) have substantially > been improved. If there are more than one sequence is provided then the > system first tries to find solution using assemblies from the database. If > there are no ansemble or the system fails to solve the structure using them > then it switches to siingle molecule model and does MR for each protein. > Then it combines them to build final (hopefully) biologically reasonable > solution. > > 3) Dealing with multidomain proteins have been substantially improved. Now > the system will do extensive molecular replacement for each domain and > combine them together > > 4) If the space group is uncertain within point group then the program will > try each potential space group and will (if necessary) reindex and give the > results in "standard" space group. > > There is also new quality factor that should indicate quality of the derived > model. > > The system is available on the server: > www.ysbl.york.ac.uk/YSBLPrograms/index.jsp > > or it can be downloaded (expect long download time): > http://www.ysbl.york.ac.uk/~fei/balbes/index.html > > If you have any questions or suggestions please do not hesitate to contact > with one of us. Your suggestions, complains and questions were instrumental > in developing this system. > > Fei Long - [email protected] > Alexei Vagin - [email protected] > Garib Murshudov - [email protected] > > regards > Garib >
