Repeating DL_POLY Calcs in LAMMPS


I need advise please. I’ve been using DL_POLY for years, but would like to do some of my MD calcs in LAMMPS now, in order to use some of the latter’s features. I am simulating molten slag systems, an am interested in computing the heat flux and using NEMD for viscosity determination as well (the slags are generally too viscous for EMD).

How do I move over my atomic configurations from DL_POLY CONFIG files, and how do I set the same MD settings that I have from FIELD files please?

I’m currently starting to learn LAMMPS, have started with the solid Ar example. I use Sportran to calc Green-Kubo transport properties such as Electrical, thermal conducivity and viscosity. I alaos have an interest in surface tension.

Please do you have any advise on any of the above mentioned queries?

Much appreciated,

Your best chance is likely by using one of the pre/post-processing tools that supports both LAMMPS and DL_POLY.

I don’t think there is a simple route to that but to carefully study the documentation of both packages and making tests. People usually do not switch MD codes easily and I am not aware of a tools for materials research similar to what ParmEd can do for bio force fields. Asking for a detailed transition guide is asking a lot.

From the developer perspective, there also is the situation that it is often too much of an effort to maintain sufficient expertise in the low level aspects of multiple MD codes to be capable of providing sufficient insight. We certainly would encourage you to take notes and perhaps consider writing (and contributing) a HowTo document describing the major steps and major pitfalls so that others will have a simpler transition.

From my personal experience (which goes back to my time as a grad student and post doc, when I learned and used multiple MD codes like Gromacs, NAMD, Moldy, ego, Gromos, X-plor, CPMD, and an in-house MD code), there is just the documentation and careful testing. In that sense, LAMMPS is well set up, since it has a very detailed documentation (much more detailed than some of the codes I had to deal with at the time) and thus it is rarely required to look up details not covered by the documentation in the source code.