What is the best way to calculate the elastic constants using static structure deformation of amorphous polymer systems using LAMMPS?
The EVO wiki (that’s also mentioned in the LAMMPS’ tutorial pages I think) features some examples/tutorials of how to do mechanical testing on molecular topologies. Here’s a polyethylene chain for example: https://icme.hpc.msstate.edu/mediawiki/index.php/MD_PE_deformation
Maybe this is not THE ultimate tutorial but it gets one started I guess…
In principle, it is no different that doing the calculation for a solid.
See the examples/ELASTIC dir for an example of that.