# Open SourceMolecular Dynamics

### Site Tools

exercises:2015_ethz_mmm:monte_carlo_ice

# Differences

This shows you the differences between two versions of the page.

 exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:18]sclelia [Main Input-File (run this)] exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:23] (current)sclelia Both sides previous revision Previous revision 2015/03/18 15:23 sclelia 2015/03/18 15:18 sclelia [Main Input-File (run this)] 2015/03/18 15:12 sclelia [Initial Coordinates] 2015/03/18 15:11 sclelia 2015/03/18 14:53 sclelia 2015/02/06 17:49 external edit 2015/03/18 15:23 sclelia 2015/03/18 15:18 sclelia [Main Input-File (run this)] 2015/03/18 15:12 sclelia [Initial Coordinates] 2015/03/18 15:11 sclelia 2015/03/18 14:53 sclelia 2015/02/06 17:49 external edit Line 36: Line 36: ⇒ It will create a file ''​tmc_trajectory_T200.00.dip_cl'',​ which contains the dipole moment for each accepted step. ⇒ It will create a file ''​tmc_trajectory_T200.00.dip_cl'',​ which contains the dipole moment for each accepted step. - You should run these calculations on 3 cores with ''​bsub -n 3''​. + You should run these calculations on 3 cores with : \\ + ''​bsub ​-W 01:00 -n 3 mpirun cp2k.popt -i mc_exercise.inp -o mc_exercise.out''​ ​ * 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. ​ &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 ​ 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. ​ PSF PSF