==== 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:
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"