Hi, LAMMPS community, I would like to make a model to compute the absorbtion energy of a solvated peptide on a gold surface. I am reading separately two data file, the former contains the solvated peptide and the latter contains the gold particle but i have problems setting the mixed pair coefficient, even though in both cases I consider lj/charmmfsw/coul/long. The documentation …

Dear all, I am doing the fitting of gay-berne potential now, but I am not sure about the variables in the Gay-berne potential when fitting the energy-distance profile. I already have the end-to-end and face-to-face energy-distance profile of ring polymer, like the one below. I have read many papers and noticed that they fit the energy-distance profile using GB potential that con…

I am trying to calculate the heat flux across a thin SiO2 slab using the Tersoff potential in metal units, where I define two small control volumes, a source of 1,000 K and a sink of 200 K using NVT, and NVE in the intermediate transport region. I use the compute heat/flux found in the user guide, namely the example for solid Ar. From my understanding, this should be the net trans…