<div dir="ltr">I am doing alchemical transformations in FIST using GENPOT, and run into an error when the potential that I specify in GENPOT becomes too “exotic”: ****************************************************************** *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) *** ****************************************************************** *** GEOMETRY wrong or EMAX_SPLINE too small! *** Typically, this is because atoms are “too close” together, but given the potential that I specified (which contains partially annihilated particles), there *should* occasionally be atoms very close together. The only solution that I have found is to add the following to the input section: &SPLINE R0_NB 0.00001 NPOINTS 500000 &END SPLINE The problem is that, even at very high values of "NPOINTS", there are still convergence problems. Is there a better way to do this? Thanks, Daniel Sadowsky Ecole Polytechnique Fédérale de Lausanne Environmental Chemistry Modeling Laboratory EPFL ENAC IIE LMCO GR C2 555 (Bâtiment GR) Station 2 CH- 1015 Lausanne +41 21 69 38074 <a href="mailto:daniel....@epfl.ch">daniel....@epfl.ch</a> </div>