GCMC simulation from Vincent to reproduce Vext (incl Tailcorrection) of cDFT (or vice versa)

Bene 2026-07-30

Vincent sent this on 30.7.26 (and probably did this 2 years ago before publishing his paper.) (foldes was named "RSM0158").

he did not manage to exactly reproduce the tail correction (i think).

2.8.26: Validated tail-correction

In _tail_validation_results, the computation of the tail-correction in RASPA is derived and the contribution decomposed to retrieve the part from fluid-solid interactions relevant for cDFT.

General Tutorial

Choose the adsorbate(s) molecule(s)

Single site

in CH4_test.def -> define name for each group (here CH4_BB).

pseudo_atoms.def defines the charges (and mass,...)

in force_field_mixing_rules.def, the LJ parameters of each group (e.g. CH4_BB) must be defined.