These use cases describe how to run PROSA 6.4 jobs on the eNMR grid.
Gzipped tar files containing all the necessary files and an example of
a job file for grid submission are provided for download. These use
cases provide a basis for executing any PROSA 6.4 job on the eNMR grid.
Description of content:
These directories contain examples for NMR data processing with PROSA 6.4
Created by Peter Güntert / Henry Jonker, BMRZ, November 2008
Data processing of an HSQC NMR spectrum: (file: usecase_prosa.tgz)
This is an example of NMR data processing with the program PROSA.
Input files:
- hsqc.ser : raw NMR data from a Bruker spectrometer
- hsqc.pro : PROSA macro file to execute data processing commands
Output files:
- hsqc.3D.16 : spectrum file in XEASY format
- hsqc.3D.param :spectrum parameter file in XEASY format
Execution on the eNMR grid: (commands are in italics)
1) Login as an eNMR grid user:
voms-proxy-init -voms enmr.eu
2) Submit job file:
glite-wms-job-submit -o prosa.jobid -a prosa.jdl
3) Check status:
glite-wms-job-status -i prosa.jobid
4) When finished get back output:
glite-wms-job-output -i prosa.jobid --dir prosa-output