Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations
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<strong>Exercise</strong>:<br />
1. Create a 3D periodic cell c<strong>on</strong>taining 16 water molecules<br />
2. Assign atomic charges: -0.82 <strong>on</strong> oxygen and +0.41 <strong>on</strong> hydrogen<br />
3. Choose the Dreiding forcefield and perform energy minimizati<strong>on</strong><br />
4. Choose the Dreiding forcefield and Perform NPT dynamics for<br />
100 ps at T=300 K, P= 10 atm.<br />
5. Redo the <strong>Dynamics</strong> simulati<strong>on</strong> using the COMPASS forcefield<br />
Page 12<br />
stlin@ntu.edu.tw
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