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--- exercises:2021_uzh_acpc2:ex01 [2021/04/26 07:32] – [Part III: Radial distribution functions] mrossmannek
+++ exercises:2021_uzh_acpc2:ex01 [2021/04/26 07:40] – [Part IV: Ensembles] mrossmannek
@@ Line 455: / Line 455: @@
 </code>
-===== Part IV:  Ensembles  =====
+===== Part IV: Other Ensembles  =====
-In previous section, you have already run NVE ensemble molecular dynamics for Ar liquid. In this section, we will focus on the NVT, NPT ensembles.
+In the previous sections, you have already run NVE ensemble molecular dynamics calculations for liquid Ar. In this section, we will focus on the NVT and NPT ensembles.
-Step up NVT calculation, change the setting in &MD section.
+To set up an NVT calculation, change the settings in the &MD section as shown below:
@@ Line 476: / Line 476: @@
-Step up NPT calculation, change the setting in &MD section.
+To set up an NPT calculation, change the settings in the &MD section as shown below:
   &FORCE_EVAL
@@ Line 503: / Line 503: @@
 <note>
 **TASK**
-   *Run calculation using NVT at 300K, check the temperature, and energy of the whole system, and compare the result to NVE (300K), and rationalize the difference.
+   *Run a calculation using the NVT ensemble at 300K. Check the temperature and energy of the whole system, and compare the result to an NVE ensemble (300K). Rationalize and discuss the difference.
-   *Run calculation using NVT (300K) until the system is equilibrated then run NVE, check the temperature, and energy of the whole system, and  compare to previous NVE simulation.
+   *Run a calculation using the NVT ensemble (300K) until the system is equilibrated, then run an NVE ensemble calculation. Check the temperature and energy of the whole system, and compare to the previous NVE simulation. Discuss your observations.
-   *Remove some atoms and run NPT simulation then check the size of the simulation box.
+   *Remove some atoms and run an NPT ensemble simulation. Then, check the size of the simulation box. Discuss your observations.