Hands-on Exercise 3 Molecular Dynamics Simulations
Hands-on Exercise 3 Molecular Dynamics Simulations Hands-on Exercise 3 Molecular Dynamics Simulations
6. Continue from a previous simulation run 1. select the trajectory (xtd) that you wish to continue 2. Modules → Forcite → Calculation → Setup 3. Check “Restart” and “Append to current trajectory” 4. Run Page 16 stlin@ntu.edu.tw
7. Create Animation (Making movies) 1. select the trajectory (xtd) from which the animation will be created 2. File → Export → Export type as “Movie Clip (*.avi)” 3. Click on the “option” button to specify the movie parameters 4. OK and Export Page 17 stlin@ntu.edu.tw
- Page 1 and 2: Computational Chemistry in Chemical
- Page 3 and 4: 2. Force Field options in Materials
- Page 5 and 6: Examine Force Field Parameters Modu
- Page 7 and 8: 3. Energy minimization using Forcit
- 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: Advanced Analysis Modules → Forci
6. C<strong>on</strong>tinue from a previous simulati<strong>on</strong> run<br />
1. select the trajectory (xtd) that you wish to c<strong>on</strong>tinue<br />
2. Modules → Forcite → Calculati<strong>on</strong> → Setup<br />
3. Check “Restart” and “Append to current trajectory”<br />
4. Run<br />
Page 16<br />
stlin@ntu.edu.tw
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