These use cases describe how to run INFIT 2.0 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 INFIT 2.0 job on the eNMR grid.
Description of content:
These directories contain examples for NMR data analysis with INFIT 2.0
Created by Peter Güntert / Henry Jonker, BMRZ, November 2008
Scalar coupling determination from inphase spectra: (file: usecase_infit.tgz)
This is an example of NMR data analysis with the program INFIT.
Input file:
- example.slc :Inphase peak data as input for coupling constant determination
Output file:
- example.ps : Postscript file with the results
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 infit.jobid -a infit.jdl
3) Check status:
glite-wms-job-status -i infit.jobid
4) When finished get back output:
glite-wms-job-output -i infit.jobid --dir infit-output