Launching ARCIMBOLDO LITE from CCP4I

The second line of ARCIMBOLDO LITE task interface, which starts with Execute program on, contains a menu with three options: this machine, local grid and remote grid. One or more options may be inactive and greyed out in the menu.

The option this machine is inactive if SHELXE is not installed on your computer or is not in the $PATH. This should not happen if you have installed ccp4-7.0-shelx bundle or selected SHELX in the CCP4 package manager during ccp4-7.0 installation. If you installed ccp4-7.0 without SHELX, please reinstall it and make sure SHELX is included. Alternatively, install SHELXE separately and add it to the $PATH.

Option local grid or remote grid can be activated if you have an access to a grid engine. If you have it, create or ask your sysadmin to create the file $CCP4/lib/py2/arcimboldo/setup.bor following example(s) below.

[LOCAL]
      # Third party software paths
      python_local_interpreter:
      path_local_phaser:
      path_local_shelxe:

# OPTIONAL PARAMETERS
[CONDOR]
# Parameters for each executable under Condor (memory constraints,
CPU speed ...)
requirements_shelxe:
requirements_phaser:
requirements_borges:

[SGE]
qname: all.q
fraction: 1.00

[TORQUE]
qname:

[MOAB]
partition:

# Supercomputing environment parameters
[GRID]
# BORGES parameters for "borges" database generation
number_of_pdbs_per_tar: 5
number_of_parallel_grid_jobs: 100
type_remote: SGE
type_local: SGE
#type_remote: MOAB
#type_remote: TORQUE

#REMOTE GRID CONFIGURATION
path_remote_phaser: /data1/opt/ccp4-7.0.6/ccp4-7.0/bin/phaser
path_remote_shelxe: /data1/opt/ccp4-7.0.6/ccp4-7.0/bin/shelxe
path_remote_borgesclient:
python_remote_interpreter:
remote_frontend_username: ale35
remote_frontend_host: badb.rc-harwell.ac.uk
path_remote_sgepy:
home_frontend_directory: /home/ale35
remote_frontend_port: 22
remote_fylesystem_isnfs: True
remote_frontend_prompt: $
#complete the remote_submitter keywords only if needed
#remote_submitter_username:
#remote_submitter_host: localhost
#remote_submitter_port: 22
#remote_submitter_prompt: $