calcoloscientifico:softwareapplicativonew1:chem []

Name	Version	Installation	Module	note
APPLICATIONS / TOOLS
IQmol	3.1.2	apptainer	iqmol-3.1.2	http://iqmol.org/index.html
Q-Chem	6.0	/hpc/share	qchem/6.0	https://www.q-chem.com/
Crystal14	1.04	/hpc/share	crystal14/1.0.4 (todo)
XCrySDen	1.6.2	apptainer	xcrysden/1.6.2	http://www.xcrysden.org
QE	7.1	module	qe/7.1	https://www.quantum-espresso.org/
Gromacs	4.5.7, 5.1.4	/hpc/share	no	http://www.gromacs.org/
Gaussian	09, 16	module		http://gaussian.com/
gv	6.1.1	module		Gaussview 6
Amber	11	/hpc/share		http://ambermd.org/
Schrodinger	2017	/hpc/share
AutoDock	4.2.6	/hpc/share
qiime		virtualenv		http://qiime.org/
flash		module
prinseq		module
espresso md		virtualenv		http://espressomd.org/wordpress/
namd		module		http://www.ks.uiuc.edu/Research/namd/
plumed		module		http://www.plumed.org/
mpi4py		rpm ohpc
orca	4.1.1	/hpc/share	moduledeps/gnu7-openmpi3/orca	https://orcaforum.kofo.mpg.de
ccdc	2018	module	moduledeps/gnu/ccdc	https://www.ccdc.cam.ac.uk/
flap	2.2.1	module	modulefiles/flap	http://www.moldiscovery.com/software/flap/
biki	1.3.5	module	moduledeps/gnu/biki	http://www.bikitech.com/
sybyl	8.1	module	modulefiles/sybyl