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--- exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:11] – sclelia
+++ exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:18] – [Main Input-File (run this)] sclelia
@@ Line 106: / Line 106: @@
 ===== Required Files =====
 ==== Initial Coordinates ====
+This file contains the initial ice coordinates.
 {{ice_ih_96.xyz.gz| Download here}}
@@ Line 113: / Line 114: @@
 &GLOBAL
   PROJECT H2O_MC
-  PROGRAM TMC
+  PROGRAM TMC         ! Tree Monte Carlo algorithm
   RUN_TYPE TMC
-  PRINT_LEVEL LOW
+  PRINT_LEVEL LOW     ! Low amount of information written in the output
-  WALLTIME 1:00:00
+  WALLTIME 1:00:00    ! The simulation will last one hour and then will stop
 &END GLOBAL
 &MOTION
   &TMC
       RND_DETERMINISTIC 42 !<=== Change this number to obtain different samplings
-      PRINT_COORDS .FALSE. !this avoids the file-size problem
+      PRINT_COORDS .FALSE. !this avoids the printing of all coordinates and file-size problems
       GROUP_CC_SIZE 0
       NUM_MC_ELEM 100000
-      ENERGY_FILE_NAME H2O_ice.inp
+      ENERGY_FILE_NAME H2O_ice.inp ! refers to the auxiliary input for the force specification
       TEMPERATURE 200
-      &MOVE_TYPE      MOL_TRANS
+      &MOVE_TYPE      MOL_TRANS       ! specifies "proton moves" for better sampling
         SIZE          0.05
         PROB          3
@@ Line 146: / Line 147: @@
       &END
       PRESSURE 0.01
-      ESIMATE_ACC_PROB .TRUE.
+      ESIMATE_ACC_PROB .TRUE.        !accuracy parameters, do not change
       RESTART_OUT 0
       NUM_MV_ELEM_IN_CELL 5