From 2111797ed873b29d4bf91caf7d81abd59cd6288b Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 8 Apr 2022 15:41:08 -0600
Subject: [PATCH] more force flips in torque2force

---
 src/AMOEBA/amoeba_utils.cpp | 36 ++++++++++++++++++------------------
 1 file changed, 18 insertions(+), 18 deletions(-)

diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index ead7134ab6..0550e20bfb 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -1111,8 +1111,8 @@ void PairAmoeba::torque2force(int i, double *trq,
   if (axetyp == ZONLY) {
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
 
@@ -1122,9 +1122,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin);
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1135,9 +1135,9 @@ void PairAmoeba::torque2force(int i, double *trq,
     for (j = 0; j < 3; j++) {
       du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
       dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[ib][j] -= du + dv;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
       frcz[j] += du;
       frcx[j] += dv;
     }
@@ -1149,10 +1149,10 @@ void PairAmoeba::torque2force(int i, double *trq,
       du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
       dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
       dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
-      f[ia][j] += du;
-      f[ic][j] += dv;
-      f[id][j] += dw;
-      f[ib][j] -= du + dv + dw;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[id][j] -= dw;
+      f[ib][j] += du + dv + dw;
       frcz[j] += du;
       frcx[j] += dv;
       frcy[j] += dw;
@@ -1191,8 +1191,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*w[1] - del[1]*w[0];
     for (j = 0; j < 3; j++) {
       dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
-      f[id][j] += dw;
-      f[ib][j] -= dw;
+      f[id][j] -= dw;
+      f[ib][j] += dw;
       frcy[j] += dw;
     }
     r[0] = v[0] + w[0];
@@ -1216,8 +1216,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*u[1] - del[1]*u[0];
     for (j = 0; j < 3; j++) {
       du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
-      f[ia][j] += du;
-      f[ib][j] -= du;
+      f[ia][j] -= du;
+      f[ib][j] += du;
       frcz[j] += du;
     }
     r[0] = u[0] + w[0];
@@ -1241,8 +1241,8 @@ void PairAmoeba::torque2force(int i, double *trq,
     eps[2] = del[0]*v[1] - del[1]*v[0];
     for (j = 0; j < 3; j++) {
       dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
-      f[ic][j] += dv;
-      f[ib][j] -= dv;
+      f[ic][j] -= dv;
+      f[ib][j] += dv;
       frcx[j] += dv;
     }
   }