exercises:2016_ethz_mmm:geometry_optimization
Differences
This shows you the differences between two versions of the page.
Last revisionBoth sides next revision | |||
exercises:2016_ethz_mmm:geometry_optimization [2016/02/03 09:54] – external edit 127.0.0.1 | exercises:2016_ethz_mmm:geometry_optimization [2016/02/25 12:06] – sclelia | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== 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 20: | Line 20: | ||
& | & | ||
& | & | ||
- | atoms Xe Xe | + | atoms Kr Kr |
- | EPSILON | + | EPSILON |
- | SIGMA [angstrom] | + | SIGMA [angstrom] |
RCUT [angstrom] | RCUT [angstrom] | ||
&END LENNARD-JONES | &END LENNARD-JONES | ||
&END NONBONDED | &END NONBONDED | ||
&CHARGE | &CHARGE | ||
- | ATOM Xe | + | ATOM Kr |
CHARGE 0.0 | CHARGE 0.0 | ||
&END CHARGE | &END CHARGE | ||
Line 45: | Line 45: | ||
& | & | ||
UNIT angstrom | UNIT angstrom | ||
- | | + | |
- | | + | |
& | & | ||
&END SUBSYS | &END SUBSYS | ||
Line 74: | Line 74: | ||
=== 5. Step: Checking the energy === | === 5. Step: Checking the energy === | ||
- | In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, | + | In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, |
To check it, you can simply search the geopt.out file with the '' | To check it, you can simply search the geopt.out file with the '' | ||
< | < |
exercises/2016_ethz_mmm/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1