exercises:2014_ethz_mmm:geometry_optimization
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exercise:geometry_optimization [2014/02/21 09:29] – oschuett | exercise:geometry_optimization [2014/02/21 16:24] – oschuett | ||
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====== Geometry Optimization ====== | ====== Geometry Optimization ====== | ||
- | In this exercise you will run a geometry optimization calculation, | + | In this exercise you will run a geometry optimization calculation, |
=== 1. Step === | === 1. Step === | ||
Line 21: | Line 21: | ||
& | & | ||
atoms Ar Ar | atoms Ar Ar | ||
- | EPSILON 119.8 | + | EPSILON |
- | SIGMA 3.401 | + | SIGMA [angstrom] |
- | RCUT 25.0 | + | RCUT |
&END LENNARD-JONES | &END LENNARD-JONES | ||
&END NONBONDED | &END NONBONDED | ||
Line 39: | Line 39: | ||
&END MM | &END MM | ||
&SUBSYS | &SUBSYS | ||
- | | + | &CELL |
ABC [angstrom] 10 10 10 | ABC [angstrom] 10 10 10 | ||
PERIODIC NONE | PERIODIC NONE | ||
& | & | ||
& | & | ||
+ | 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