Materials Physics & Computational Chemistry

CARC supports a wide range of open source and licensed computational chemistry and materials physics software, from the first-principles electronic structure of molecules and materials to force field-driven and ab initio molecular dynamics and mechanics. A list of codes and software packages that are currently installed on CARC machines can be found below. To request the installation of additional codes, please submit a help request to help@carc.unm.edu.

Custom workshops for specific application domains (chemistry, nanoscience, materials) or workflows can be designed in collaboration with CARC Applications Scientists and Systems staff. For inquiries, please contact director@carc.unm.edu.

Key: PW = planewave, AO = atomic orbital

Code/ Software Suite	GPU Accelerated?	Brief Description	Periodic/Supercell or Free (non-periodic)	Basis set	Installed versions	Machines
Abinit	Yes	Electronic Structure	Yes	PW	7.0.5, 7.4.2, 7.8.2	nano, Gibbs, Ulam
ADF	Yes	Electronic Structure	Both	AO	2012, 2013, 2014	nano, Gibbs
ASE	No	Visualization	N/A	N/A	3.8.1	nano, Ulam
ATK	No	Electronic Structure	Yes	AO; PW via abinit	2015	nano, Gibbs
GAMESS	Yes	Electronic Structure	No	AO	2009Jan12	nano, Gibbs, pequena,
Gaussian	No	Electronic Structure	No	AO	03, 09	nano, Gibbs, pequena, Ulam
GPAW	Yes	Electronic Structure	Yes	both	0.10.0	nano
GROMACS	Yes	MM/MD	N/A	N/A	4.5.5, 4.6.2, 4.6.3, 5.0.5, 5.0.6, 5.1	Xena, nano, pequena, Gibbs, Metropolis, Ulam
LAMMPS	Yes	MM/MD	N/A	N/A	5May13, 28Jun14, 5Sep14, 10Aug15, 7Dec15	pequena, nano, Xena, Ulam, Galles, Metropolis
Molden	No	Visualization	N/A	N/A	5.2.2.	nano
Multiwfn	No	Wavefunction Analysis	N/A	N/A	3.3.7	Gibbs
NAMD	Yes	MM/MD	N/A	N/A	2.7b1, 2.9, 2.10,	Xena, Metropolis, nano, pequena, Gibbs, Ulam
NWCHEM	Yes	Electronic Structure	Both	Both	5.1.1, 6.1.1, 6.3r2	pequena, nano, Gibbs
Octopus	Yes	Electronic Structure	Both	Grid	5.0.0	Xena, Gibbs
Orca	No	Electronic Structure	No	AO	2.9.1, 3.0.0, 3.0.1, 3.0.3	Nano, Gibbs, Xena, Ulam
Quantum Espresso	Yes	Electronic Structure	Yes	PW	5.2.0	Gibbs, Nano
VASP	Yes	Electronic Structure	Yes	PW	4.6, 5.2.12	Gibbs, pequena, Ulam
VENUS	No	Direct Dynamics	No	AO	4.2013	Gibbs
VMD	Yes	Visualization	N/A	N/A	1.9.1, 1.9.2	nano, Gibbs, Ulam

There are a number of very helpful GUI-based based codes that can be installed on your local machine and used for building, visualizing and rendering structures, preparing input scripts, and analyzing the results of calculations. CARC also has very large visualization screens available for use in the Workshop Room. Email help@carc.unm.edu for more information or to set up an appointment.

Code	Description
ASE	The ASE-GUI is a useful program for constructing, visualizing and manipulating periodic structures.
Avogadro	Open source program that supports building input scripts for codes such as Gaussian, Orca, and NWChem.
Chimera	A highly extensible program for interactive visualization and analysis of molecular structures and related data, including density maps, supramolecular assemblies, sequence alignments, docking results, trajectories, and conformational ensembles. Publication quality images and animations can be generated
GaussView	Proprietary program for use with the Gaussian code.
Jmol	An open source Java-based visualization tool for molecular systems. Can be used to view trajectory files of the type produced by Orca. Can also be imbedded in websites for viewing molecules online.
pyMOL	Open source visualization program. Can be used to view, render and animate structures. Scripting can be done in python.
VESTA	Visualization program focused on periodic structures. Has functions for manipulating densities and predicting diffraction patterns.
VMD	Very powerful GPU-accelerated visualization and analysis program that can natively read structure or density files from many programs including, but not limited to pdb, xyz, VASP POSCAR, and Gaussian cube files. Has extensive analysis tools such as RMSD and PROPKA. Can also render very high quality images and animations using a number of different ray-tracing programs.

Systems & Software

User Support/Help Desk

Materials Physics & Computational Chemistry