Transfer of coordinates from LAMMPS to ATK

[Abhilash]

Greetings Sir/Mam,

Ive built my system in LAMMPS since equilibration at higher temperatures is not 'yet' possible in ATK. Now I want to import these coordinates into ATK for IV calculations. There is a possibility of manipulating the python script. But doing that for a hundred atoms is very tedious . Could you please suggest whats the easiest way to do it?

Thanks and regards
Abhilash Ravikumar
Indian Institute of Science, India

[Anders Blom]

I'll be happy to help. Although I can dig it up from internet resources, it would help me if you could provide an example LAMMPS structure to work with. It doesn't have to be the one you plan to study, just some example. Or email me the real structure privately.

It could also be interesting to create an export filter for the Builder, so that one can build structures in VNL and then easily run them in LAMMPS.

Btw, in ATK 13.8 (but more so even in 14.2) we are adding a similar classical simulation engine as LAMMPS into ATK, so it will be possible to use ATK for the whole thing, hopefully.