I am looking around for MD software that I can use to simulating polymers and I can't decide which software I should use.

I would like to simulate the swelling of crosslinked polymers, and I would like to do a coarse grained simulation. The most popular MD software I have found are GROMACS and LAMMPS. Are either of these suitable for course grained simulations? I tried GROMACS briefly and it was complicated. I'm reluctant to spend a lot of time learning it if there is better software available.

Another suite of programs I found is OCTA. It is a bundle of polymer simulation engines for working at different scales. It has an engine for coarse graine simulations but it doesn't seem as flexible and the (English) community seems very small. Does anyone have any experience with OCTA?


1 Answer 1


I've been working with LAMMPS, NAMD and ESPResSoMD and I can tell you ESPResSoMD is the best package for simulating coarse-grained models. It has two versions: Tcl and python based interface ( the python one has not been released officially, but you can get a development version of it).

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    $\begingroup$ Please mention other details, including pros and cons, learning curve, cost, compatibility, and prerequisites. You may want to mention alternatives as well: resource recommendations with only one entity are usually not appreciated. $\endgroup$
    – user191954
    Commented Jun 25, 2018 at 13:41

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