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).

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

ssh -X nome.utente@login.hpc.unipr.it
 
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

Una volta avuto accesso alle risorse richieste con srun, lanciare i comandi:

module load apptainer iqmol
$CONTAINER