exercises:2015_ethz_mmm:monte_carlo_ice
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exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:18] – [Main Input-File (run this)] sclelia | exercises:2015_ethz_mmm:monte_carlo_ice [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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⇒ It will create a file '' | ⇒ It will create a file '' | ||
<note tip> | <note tip> | ||
- | You should run these calculations on 3 cores with '' | + | You should run these calculations on 3 cores with : \\ |
+ | '' | ||
</ | </ | ||
* Plot the histogram of the z-component of the dipole moment. \\ | * Plot the histogram of the z-component of the dipole moment. \\ | ||
Line 111: | Line 112: | ||
==== Main Input-File (run this) ==== | ==== Main Input-File (run this) ==== | ||
+ | This file specifies the type of algorithm do adopt and the simulation parameters. | ||
<code - mc_exercise.inp> | <code - mc_exercise.inp> | ||
&GLOBAL | &GLOBAL | ||
Line 167: | Line 169: | ||
</ | </ | ||
- | ==== Auxiliary Input-File (do not run this directly) ==== | + | ==== Auxiliary Input-File (do NOT run this directly) ==== |
+ | This auxiliary input specifies the system properties | ||
<code - H2O_ice.inp> | <code - H2O_ice.inp> | ||
Line 252: | Line 255: | ||
==== Topology File ==== | ==== Topology File ==== | ||
+ | This file specifies the topology of the system (which atoms, bonds, angles in the water molecule). It allows the program to distinguish which atoms belong to which water molecule, and therefore discriminate between inter and intramolecular interactions. | ||
<code - topology_H2O.psf> | <code - topology_H2O.psf> | ||
PSF | PSF |
exercises/2015_ethz_mmm/monte_carlo_ice.1426691880.txt.gz · Last modified: 2020/08/21 10:14 (external edit)