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exercise:geometry_optimization [2014/02/21 09:29] – oschuettexercise:geometry_optimization [2014/02/21 11:28] – oschuett
Line 21: Line 21:
           &LENNARD-JONES           &LENNARD-JONES
           atoms Ar Ar           atoms Ar Ar
-          EPSILON 119.8 +          EPSILON    [K_e] 119.8 
-          SIGMA 3.401 +          SIGMA [angstrom]   3.401 
-          RCUT 25.0+          RCUT  [angstrom]  25.0
         &END LENNARD-JONES         &END LENNARD-JONES
       &END NONBONDED       &END NONBONDED
Line 39: Line 39:
   &END MM   &END MM
   &SUBSYS   &SUBSYS
-    &CELL+   &CELL
     ABC [angstrom] 10 10 10     ABC [angstrom] 10 10 10
       PERIODIC NONE       PERIODIC NONE
    &END CELL    &END CELL
    &COORD    &COORD
 +    UNIT angstrom
     Ar  0 0 0     Ar  0 0 0
     Ar  2 0 0     Ar  2 0 0
exercises/2014_ethz_mmm/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1