From 055f8ac702b09fbfecbabd50de2d83ddeb7db664 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Mon, 29 May 2017 03:48:41 -0500
Subject: [PATCH] Fixed twist; increased twist Lp to 90nm; increased stiffnesss
of 90deg crossover angle restraint; added .gitignore
---
.gitignore | 4 ++++
beadModel.py | 6 +++---
2 files changed, 7 insertions(+), 3 deletions(-)
create mode 100644 .gitignore
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..b2f9571
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,4 @@
+/*.txt
+/*.psf
+/*.pdb
+/*.bd
\ No newline at end of file
diff --git a/beadModel.py b/beadModel.py
index 5243145..f6ce303 100644
--- a/beadModel.py
+++ b/beadModel.py
@@ -962,7 +962,7 @@ component "data" value 3
a,d = self._getCrossoverAnglesAndDihedrals()
for nodes,sep in a:
n1,n2,n3 = nodes
- k = (1.0/10) * 1.5 * kT * (1.0 / (1-exp(-float(sep)/147))) * 0.00030461742; # kcal_mol/degree^2
+ k = (1.0/2) * 1.5 * kT * (1.0 / (1-exp(-float(sep)/147))) * 0.00030461742; # kcal_mol/degree^2
angles.add( (n1.idx,n2.idx,n3.idx,k,90) )
@@ -1001,8 +1001,8 @@ component "data" value 3
t0 = sep*(360.0/10.5)
- if isFwd2: t0 -= 120
- if isFwd1: t0 += 120
+ if isFwd1: t0 -= 120
+ if isFwd2: t0 += 120
t0 = t0 % 360
--
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