From 5feb8423d10db55da59483960b6b1a243b0a82dc Mon Sep 17 00:00:00 2001
From: Richard Hu <rhu16@jhu.edu>
Date: Thu, 12 Oct 2023 10:40:19 +0000
Subject: [PATCH] Update file model.html
---
wiki/pages/model.html | 12 +++++++++++-
1 file changed, 11 insertions(+), 1 deletion(-)
diff --git a/wiki/pages/model.html b/wiki/pages/model.html
index 5ad4db1..7bb94b3 100644
--- a/wiki/pages/model.html
+++ b/wiki/pages/model.html
@@ -118,7 +118,7 @@
<li>Integrator: steepest descent minimization</li>
<li>Energy step-size: 0.001 kJ/mol</li>
</ul>
- <li>Structure equilibration with NPT Ensemble:</li>
+ <li>Structure equilibration with NPT ensemble:</li>
<ul class="sub-arrow-list">
<li>Timestep: 20 femtoseconds</li>
<li>Simulation Steps: 10^6 (20 nanosecond total)</li>
@@ -128,6 +128,16 @@
<li>Periodic Boundary Conditions: XYZ</li>
<li>Simulation temperature: 400K. 400K was used to simulate a higher energy system to allow for faster protein structure changes</li>
</ul>
+ <li>Production simulation with NVT ensemble</li>
+ <ul class="sub-arrow-list">
+ <li>Timestep: 20 femtoseconds</li>
+ <li>Simulation Steps: 10^6 (20 nanosecond total)</li>
+ <li>Cutoff Scheme: Verlet</li>
+ <li>Temperature Coupling: v-rescale</li>
+ <li>Pressure Coupling: Berendson Barostat</li>
+ <li>Periodic Boundary Conditions: XYZ</li>
+ <li>Simulation temperature: 400K</li>
+ </ul>
</ul>
</div>
</div>
--
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