Other Molecular Dynamics and Materials Modeling Codes

This page gives pointers to

We are happy to "advertise" other codes here. Send us an email if you want to add your software to the list.

Other MD Codes

These are freely-available molecular dynamics codes, most of them parallel, which may be well-suited to the problems you want to model. They can be used in conjunction with LAMMPS to perform complementary modeling tasks.

CHARMM, AMBER, GROMACS, NAMD, NWCHEM, and Tinker are designed primarily for modeling biological molecules. CHARMM and AMBER are the original classic codes in this genre. Gromacs and NAMD and NWCHEM are more recently developed codes. Tinker is a serial code.

DL_POLY includes potentials for a variety of biological and non-biological materials. HOOMD is a very fast MD code designed to run on GPUs.

Other modeling and simulation codes that work in conjunction with LAMMPS

USPEX is a method developed jointly by Artem R. Oganov, Andriy O. Lyakhov, Colin W. Glass and Qiang Zhu, and implemented in the same-name code written by Andriy O. Lyakhov, Colin W. Glass and Qiang Zhu. This method/code enables crystal structure prediction at arbitrary P-T conditions, given just the chemical composition of the material. Many previous attempts to solve crystal structure problem were plagued by low success rate and extreme computational costs that prevented full ab initio studies. USPEX avoids both of these problems. In fact, "uspekh" means "success" in Russian - which highlights a nearly 100% success rate that we find for our method.

USPEX can also be used for finding low-energy metastable phases, as well as stable structures of nanoparticles, surface reconstructions, molecular packings in organic crystals, and for searching for materials with desired physical (mechanical, electronic) properties. The USPEX code is based on an efficient evolutionary algorithm developed by A.R. Oganov's group, but also has options for using alternative methods (random sampling, metadynamics, corrected PSO algorithms). USPEX is interfaced with many DFT or classical codes, such as VASP, SIESTA, GULP, Quantum Espresso, CP2K, CASTEP, LAMMPS, and so on.

Sandia codes for atomistic and quantum modeling