Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations Hands-on Exercise 3 Molecular Dynamics Simulations
1. display document 3. additional settings 2. interaction parameters Page 6 stlin@ntu.edu.tw
3. Energy minimization using Forcite Modules → Forcite → Calculation → Setup → Geometry Optimization medium accuracy is usually sufficient cell shape changes if checked too many iterations may take too much time Page 7 useful to use motion groups in initial minimization stlin@ntu.edu.tw
- Page 1 and 2: Computational Chemistry in Chemical
- Page 3 and 4: 2. Force Field options in Materials
- Page 5: Examine Force Field Parameters Modu
- Page 9 and 10: Recap on Energy Minimization (Geome
- Page 11 and 12: Recap on Dynamics Simulations 1. Ch
- Page 13 and 14: 5. Analysis of MD Results Basic pro
- Page 15 and 16: Advanced Analysis Modules → Forci
- Page 17: 7. Create Animation (Making movies)
3. Energy minimizati<strong>on</strong> using Forcite<br />
Modules → Forcite → Calculati<strong>on</strong> → Setup → Geometry Optimizati<strong>on</strong><br />
medium<br />
accuracy is<br />
usually<br />
sufficient<br />
cell shape<br />
changes if<br />
checked<br />
too many<br />
iterati<strong>on</strong>s may<br />
take too much<br />
time<br />
Page 7<br />
useful to use moti<strong>on</strong> groups<br />
in initial minimizati<strong>on</strong><br />
stlin@ntu.edu.tw
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