Hello, I want to do a MD simulation of a Binary structure, but the required potential file is not present in Lammps Software, I found a Journal Paper that contained the necessary potentials . Can you tell me how i can build a potential file from the given potentials in the journal paper so that i can use it in Lammps
Hi, I am not an expert, so I'll answer from experience. It depends on what potentials or force fields are used in you dataset. There are various ones like Class2, OPLS, CHARMM that are used in literature so you need to figure which ones are used.
If you have done that, you need to refer to the LAMMPS manual for that particular force field. It mentions in whcih order and units the field values need to be given. So check if your data set matches up and edit accordingly.
Then refer to the format of a LAMMPS Data File and create it accordingly ( https://lammps.sandia.gov/doc/2001/data_format.html). As an example,I attached mine for a hybrid of Class2 and Fourier styles (ignore the atom coordinates part). I also recommend downloading and using Moltemplate to get an idea of how an advanced simulation data files would look like.
Though alternatively, you have the choice to mention the parameters within your input script itself. An example has been included as well.
If your paper doesn't mention the style, look through the ones on LAMMPS manual and see which ones match. If not, you'll have to get in touch with the author, or maybe code in your own force field (This again is mentioned in the LAMMPS manual).
P.S. DON'T Copy-paste the data values from a pdf file to LAMMPS file. LAMMPS reads only ASCII values and PDF use UTF-8 code. This causes confusion. So as a result. Use to UTF-8 to ASCII converter, or just type out the values manually to be safe.
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