From a6066bab4d7dce10f985c1ec24b3bf45f0de0b82 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 29 Jul 2022 13:01:57 -0500 Subject: [PATCH] Called the induce real-space term before the kspace term --- src/AMOEBA/amoeba_induce.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp index d78e2d3262..1fce9be736 100644 --- a/src/AMOEBA/amoeba_induce.cpp +++ b/src/AMOEBA/amoeba_induce.cpp @@ -576,14 +576,14 @@ void PairAmoeba::ufield0c(double **field, double **fieldp) } } - // get the reciprocal space part of the mutual field - - if (polar_kspace_flag) umutual1(field,fieldp); - // get the real space portion of the mutual field if (polar_rspace_flag) umutual2b(field,fieldp); + // get the reciprocal space part of the mutual field + + if (polar_kspace_flag) umutual1(field,fieldp); + // add the self-energy portion of the mutual field term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;