IQmol

Qmol is a free open-source molecular editor and visualization package. It offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways).

After a X11 connection to the login machine:

ssh -X name.surname@login.hpc.unipr.it

Example of srun command to run IQmol on 1 node of the cpu partition using 4 cores and at most 10 GB of memory:

srun \
    --job-name=iqmol \
    --nodes=1 \
    --ntasks-per-node=1 \
    --cpus-per-task=4 \
    --mem=10G \
    --partition=cpu \
    --qos=cpu \
    --time=0-01:00:00 \
    --pty \
    --x11 \
    bash

Once you have accessed the required resources with srun, run the commands:

module load apptainer/1.1 iqmol

apptainer run "$CONTAINER"