From 00beb7c60cb68694aa0efbd238aa44cef50eb742 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 20 Jul 2018 14:55:46 -0500
Subject: [PATCH] Fixed factor of two error in non-bonded forces
---
nbPot.py | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/nbPot.py b/nbPot.py
index 95f0d4e..20757ab 100644
--- a/nbPot.py
+++ b/nbPot.py
@@ -95,7 +95,6 @@ class nbDnaScheme(NonbondedScheme):
if typeA.name[0] == "O" or typeB.name[0] == "O":
u = np.zeros(np.shape(r))
else:
- # u = nbPot.nbPot(r, typeA.nts*2, typeB.nts*2)
- u = nbPot(r, typeA.nts, typeB.nts)
+ u = nbPot(r, 0.5*typeA.nts, 0.5*typeB.nts)
return u
nbDnaScheme = nbDnaScheme()
--
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