Timeline for Calculating temperature in molecular dynamics simulation
Current License: CC BY-SA 3.0
8 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Oct 8, 2016 at 16:18 | comment | added | Prashant Pandey | @garyp Yes, I am working with atoms, not molecules. | |
| Oct 8, 2016 at 16:17 | comment | added | Prashant Pandey | All particles have the same mass. Is it the case? My mentor has asked me to distribute the velocities uniformly, and then calculate the time it takes to converge to a Maxwellian. | |
| Oct 8, 2016 at 16:15 | vote | accept | Prashant Pandey | ||
| Oct 8, 2016 at 12:08 | answer | added | Ken G | timeline score: 0 | |
| Oct 8, 2016 at 11:55 | comment | added | garyp | You specify molecules. Do you have to include the KE of rotational degrees of freedom, and the KE and PE of the vibrational modes? You might be able to ignore vibrational modes (not sure) but it seems to me that you would need to account for the rotation. Alternatively, you can calculate the KE of the atoms. (I'm not sure about any of this.) | |
| Oct 8, 2016 at 11:19 | history | edited | user108787 | CC BY-SA 3.0 |
added minor mathjax
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| Oct 8, 2016 at 11:02 | comment | added | lemon | You can only compute the temperature from the RMS-velocity if all of the particles have the same mass - is that the case? And note that the temperature must also be averaged over time. Regarding initial conditions: they don't matter too much if you allow the system to equilibrate, but it's standard to draw the initial velocities from the Maxwell distribution (i.e. the highlighted equation here). | |
| Oct 8, 2016 at 10:36 | history | asked | Prashant Pandey | CC BY-SA 3.0 |