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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,  science, 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, 8.0.8, 8.0.8b, 8.2.2

Gibbs, Xena, Wheeler

ADF

Yes

Electronic Structure

Both

AO

 

 

ASE

No

Visualization

N/A

N/A

 

 

ATK

No

Electronic Structure

Yes

AO; PW via abinit

2015.0, 2016.0, 2016.3, 2.20.0

 Gibbs, Wheeler

GAMESS

Yes

Electronic Structure

No

AO

2009Jan12

 Gibbs

Gaussian 

No

Electronic Structure

No

AO

g09

 Gibbs, Poblano, Xena

GPAW

Yes

Electronic Structure

Yes

both

0.10.0

 

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, 5.1.2, 2016.3

Xena, Gibbs, Wheeler

LAMMPS

Yes

MM/MD

N/A

N/A

5Sep14,

10Aug15,

30Jul2016,

17Nov16,

31Mar2017

Galles, Wheeler, Xena, 

Molden

No

Visualization

N/A

N/A

5.2.2.

 

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, Gibbs,

NWCHEM

Yes

Electronic Structure

Both

Both

5.1.1, 6.1.1, 6.3r2, venus

Gibbs

Octopus

Yes

Electronic Structure

Both

Grid

5.0.0, 6.0.0

Xena,  Wheeler

Orca

No

Electronic Structure

No

AO

2.9.1, 3.0.0, 3.0.1, 3.0.3, 4.0.0, 4.0.1

 Gibbs, Poblano, Xena

Quantum Espresso

Yes

Electronic Structure

Yes

PW

5.2.0, 5.3.0, MPI-5.3.0, noMPI-5.3.0, 6.0

Gibbs, Xena

VASP

Yes

Electronic Structure

Yes

PW

4.6, 5.2.12

 

VENUS

No

Direct Dynamics

No

AO

4.2013

 Gibbs

VMD

Yes

Visualization

N/A

N/A

1.8.6, 1.9.2

 Gibbs

 

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.