diff --git a/wiki/pages/model.html b/wiki/pages/model.html index 5ad4db15187aea7186c365d853ba060b99a3087b..7bb94b33e5c81fb256106dc100fcb250d7712da0 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>