IQmol []

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==== IQmol ====

[[http://iqmol.org/index.html|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).

=== Interactive Job IQmol ===

After a X11 connection to the login machine:

<code>
ssh -X name.surname@login.hpc.unipr.it
</code>

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

<code>
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
</code>

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

<code>
module load apptainer/1.1 iqmol

apptainer run "$CONTAINER"
</code>