fix passing of LJ and Coulomb forces

HITS-MBM / gromacs-fda

Force Distribution Analysis (FDA) for GROMACS

Other

30 stars 12 forks source link

fix passing of LJ and Coulomb forces #38

Closed BeastyBlacksmith closed 3 years ago

BeastyBlacksmith commented 3 years ago

This only recorded coulomb forces when flags for coulomb and LJ-forces were set and sometimes missed coulomb forces alltogether.

BerndDoser commented 3 years ago

Hi Simon,

Thanks for your merge request. The add_nonbonded_single is only be used for exclusive interactions. The combined interactions are handled after the return statement. Therefore, I think it is not the correct behavior, although it is much nicer to read.

BeastyBlacksmith commented 3 years ago

Ah, I see. I misunderstood then. Thanks for the explanation and sorry for the noise.