bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue

2017-05-16 15:51:41 -06:00
parent 06c151421c
commit 7f9a331c73
47 changed files with 80 additions and 98 deletions
--- a/src/npair_half_respa_bin_newtoff.cpp
+++ b/src/npair_half_respa_bin_newtoff.cpp
@ -101,7 +101,7 @@ void NPairHalfRespaBinNewtoff::build(NeighList *list)
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
-    ibin = coord2bin(x[i]);
+    ibin = atom2bin[i];
    if (moltemplate) {
      imol = molindex[i];
      iatom = molatom[i];