The eNMR VO
To date (December 31st, 2009), the eNMR VO counts 145 registered members, representing the second largest VO in the life sciences area. A distribution per country is shown below.
Grid Infrastructure
The e-NMR Grid infrastructure is composed by a set of central grid services running the gLite middleware and hosted at INFN, CIRMMP, BMRZ, BCBR and NIKHEF:
- WMS: wms-enmr.cerm.unifi.it, prod-wms-01.pd.infn.it, egee-wms-01.cnaf.infn.it, wms-enmr.chem.uu.nl, graszode.nikhef.nl, graspol.nikhef.n, mb-enmr.chemie.uni-frankfurt.de
- LB: lb-enmr.cerm.unifi.it, prod-lb-01.pd.infn.it, albalonga.cnaf.infn.it, lb-enmr.chem.uu.nl, grasveld.nikhef.nl, mb-enmr.chemie.uni-frankfurt.de
- BDII: bdii-enmr.cerm.unifi.it, prod-bdii-01.pd.infn.it, egee-bdii.cnaf.infn.it, bdii-enmr.chem.uu.nl, bdii03.nikhef.nl, graskaas.nikhef.nl, kraal.nikhef.nl
- VOMS server: voms2.cnaf.infn.it with bakcup at voms-02.pd.infn.it
- LFC catalogue: lfcserver.cnaf.infn.it
- HLR server: dgas-enmr.cerm.unifi.it
- Hydra servers: hydra-enmr.chem.uu.nl, hydra-enmr.cerm.unifi.it, hydra-srv.lnl.infn.it, amga.pd.infn.it, hy-enmr.chemie.uni-frankfurt.de
A set of computing and storage resources, namely CEs, SEs and WNs, are distributed around the partners sites at INFN and CIRMMP (Italy), BMRZ (Germany) and BCBR (The Netherlands). A significant amount of resources is also provided by the Dutch National Grid Initiative BigGrid. The number of jobs executed on the eNMR infrastructure and their normalized CPU time consumed on each grid site until the end of January 2010 is shown below.
A guide to deploy gLite resources for e-NMR is available on the tutorials section.
The e-NMR grid is continuosly monitored by the GStat systems, click here to see its current status.
NMR software
The following software has been ported to the e-NMR GRID:
- NMR data processing:
- NMR structure calculations:
- XPLOR-NIH-2.19.0
- CHESHIRE
- CYANA 3.0
- CNS1.2
- CNS1.2_paramagnetic
(with routines for paramagnetism-based restraints developed in CIRMMP) - HADDOCK2.1
- csRosetta
- Molecular dynamics:
- Automated assignments: