From 6b34a305286f2302b1cc263a4101289070f8c3f0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 20 Oct 2017 14:53:22 -0400
Subject: [PATCH] compute energy correctly for bond style gromos

---
 src/MOLECULE/bond_gromos.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/MOLECULE/bond_gromos.cpp b/src/MOLECULE/bond_gromos.cpp
index 32bea45996..4e409b7a72 100644
--- a/src/MOLECULE/bond_gromos.cpp
+++ b/src/MOLECULE/bond_gromos.cpp
@@ -81,7 +81,7 @@ void BondGromos::compute(int eflag, int vflag)
     // force & energy
 
     fbond = -4.0 * kdr;
-    if (eflag) ebond = kdr;
+    if (eflag) ebond = kdr*dr;
 
     // apply force to each of 2 atoms
 
@@ -195,7 +195,7 @@ double BondGromos::single(int type, double rsq, int i, int j,
 {
   double dr = rsq - r0[type]*r0[type];
   fforce = -4.0*k[type] * dr;
-  return k[type]*dr;
+  return k[type]*dr*dr;
 }
 
 /* ----------------------------------------------------------------------