We are from a new research group working on matter modelling. Currently our work has focused mainly on classical Molecular Dynamics (MD), Lattice Dynamics (LD) and ab-initio methods. For these, we have been using LAMMPS, Gulp, SIESTA, Quantum Espresso and CP2K.

Although we are currently studying the thermoelectric properties of semiconductor materials, we would like to expand our research focus to other areas such as gas adsorption as well.

What software can we use for gas adsorption? I am particularly interested in the ability to simulate larger system sizes, acceleration methods, interoperability with other third party tools, ease of use, etc. We are looking at both commercial as well as free packages.


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    $\begingroup$ +1. But can you tell us specifically what you want to do? "Ab ibitio methods" is far too broad (Gaussian and VASP use ab initio methods but for extremely different problems). Also perhaps narrow this down to just MD or just ab-initio, etc., and ask each question separately 1 week apart. That's my advice for the best result. $\endgroup$ Nov 15 at 16:59
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    $\begingroup$ I think Nike brings up some good point here, the question is very broad and boarders on being too opinion based. I think there is a core of this that would make a good question (or several good questions), but I'm closing it for now until we can edit it down to a more specific question. $\endgroup$
    – Tyberius
    Nov 15 at 17:19
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    $\begingroup$ I have reopened the post, I think it's sufficiently narrowed down. Be sure to check out some of the other questions comparing programs: mattermodeling.stackexchange.com/questions/1535/…, mattermodeling.stackexchange.com/questions/4538/…, $\endgroup$
    – Tyberius
    Nov 17 at 4:20
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    $\begingroup$ If it's in porous materials, you should check out RASPA. GitHub code here. $\endgroup$ Nov 24 at 7:14
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    $\begingroup$ You see what difference narrowing down the question makes? $\endgroup$ Nov 24 at 16:52

You can look at RASPA by Snurr et al. (Dubbledam, Calero, Vlugt). It is made for gas adsorption and other simulations. They used to have a Fortran version called Music, but this is a revamped edition written in C.

Cassandra by Maginn et al. is also used for gas adsorption in crystalline materials. It is Monte Carlo. This also has interface to the MoSDeF consortium.

You can also look at Towhee. You can do gas adsorption via grand canonical simulations, and probably others. This used to be Monte Carlo, and I think still is. It may also do Molecular Dynamics.

You can also use DL Monte, another Monte Carlo software, for gas adsorption.

Cory Simon's group also has software written in Julia for gas adsorption Simon Ensemble Git Repo

If you are after a program that can interface, I would lean towards Cassandra or RASPA since Cassandra has an interface to MoSDeF. There is a Monte Carlo code called BRiCK written by several authors involved in RASPA, and as such, there is a high probability of interfacing the two. Unfortunately for RASPA, while I have not used it myself, I know people who have, and they almost went insane :S

Unfortunately adsorption is largely done via Monte Carlo folks, and Monte Carlo has not garnered the attention that Molecular Dynamics has, so you won't find really high end software comparable to Gromacs/OpenMM/LAMMPS/AMBER/NAMD etc.

  • $\begingroup$ Thanks for the very insightful answer. I'll certainly look into these packages. $\endgroup$
    – PBH
    Nov 24 at 15:22
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    $\begingroup$ Most programs are in Fortran. Once the big coders come to play in Monte Carlo/Adsorption, we will see some nice C/C++ codes, I am sure. The older school fortraners have laid out some pretty decent algorithms though... we just need dedicated coders to make them super fast and user friendly $\endgroup$
    – Wesley
    Nov 24 at 16:32

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