From f45ec3be9a598c73af98923748fba8e274596e5e Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 24 Jan 2020 12:18:59 -0600
Subject: [PATCH] Fixed sign error in geometric term for HarmonicBond
---
mrdna/model/nonbonded.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/mrdna/model/nonbonded.py b/mrdna/model/nonbonded.py
index 35ed221..7e9c480 100644
--- a/mrdna/model/nonbonded.py
+++ b/mrdna/model/nonbonded.py
@@ -156,7 +156,7 @@ class HarmonicBond(HarmonicPotential):
with np.errstate(divide='ignore',invalid='ignore'):
du = 2*0.58622592*np.log(dr+self.r0) * self.temperature/295
du[np.logical_not(np.isfinite(du))] = 0
- u = u-du
+ u = u+du
return u
--
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