I was reported that GHOST does not play well with PBCs and requires manual handling. In the past we added the automatic reconstruction to CENTER, COM, RMSD, and others (see #128 ). I think we should do the same with GHOST, adding a NOPBC option to recover the old case
I was reported that GHOST does not play well with PBCs and requires manual handling. In the past we added the automatic reconstruction to CENTER, COM, RMSD, and others (see #128 ). I think we should do the same with GHOST, adding a NOPBC option to recover the old case