CCP4: Software for Macromolecular X-Ray Crystallography

Documentation

CCP4 home page
AppDB link

Slurm scripts

#!/bin/bash
#SBATCH --job-name=ccp4
#SBATCH --ntasks=1
#SBATCH --time=8:00:00
#SBATCH --mem=128g
#SBATCH --partition=norm
module load ccp4
superpose q.pdb -s -all t.pdb -s -all foo_out.pdb

Interactive Use

CCP4 also includes an interactive graphical interface. This application requires an X-Windows connection.

srun --export ALL --pty -p norm --ntasks=2 bash
module load ccp4
ccp4i2

This will bring up a window allowing access to multiple packages through the GUI interface.

ccp4i2 gui

Build instructions for those who are curious

Download from CCP4

$ cd /mnt/nasapps/production/ccp4
$ tar xf MoRDa_DB.tar.gz
$ tar xf ccp4-9v.0.005-shelx-arpwarp-linux64.tar.gz 
$ mv cpp4-9 9.0.005
$ cd 9.0.005
$ ./BINARY.setup
$ cp -a /usr/share/qt5/translations .