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Published 20 hours ago • verified publisher icon alchemistry

Lammps Support

Open jaclark5 opened this issue 11 months ago • 6 comments

This is a Draft I am actively using this and expect it's ready to go, but still needs tests.

Resolves: Issue #349

This module will allow for alchemlyb to be used with LAMMPS outputs. An independent package for easily generating the LAMMPS input files will shortly follow, although the functions have been designed to be flexible.

In addition to the extract_dHdl and extract_u_nk functions, additional functions, extract_dHdl_from_u_n and extract_u_nk_from_u_n have been added to allow these data frames to be generated from potential energy information that is separable from the target variable (e.g., epsilon in the LJ).

jaclark5 avatar Mar 13 '24 14:03 jaclark5