exercises:2018_uzh_acpc2:l-j_flu
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2018_uzh_acpc2:l-j_flu [2018/04/26 07:55] – mpauletti | exercises:2018_uzh_acpc2:l-j_flu [2018/04/26 08:34] – gtocci | ||
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Line 78: | Line 78: | ||
&END NONBONDED | &END NONBONDED | ||
&END FORCEFIELD | &END FORCEFIELD | ||
- | & | ||
- | &EWALD | ||
- | EWALD_TYPE none | ||
- | &END EWALD | ||
- | &END POISSON | ||
&END MM | &END MM | ||
Line 88: | Line 83: | ||
& | & | ||
ABC [angstrom] 40 40 40 | ABC [angstrom] 40 40 40 | ||
- | | ||
& | & | ||
&COORD | &COORD | ||
Line 108: | Line 102: | ||
< | < | ||
- | for d in $(seq 3 0.1 10); do | + | for d in $(seq 3.0 0.1 9); do |
sed -e "s|4 0 0|${d} 0 0|" argon.inp > energy_${d}A.inp | sed -e "s|4 0 0|${d} 0 0|" argon.inp > energy_${d}A.inp | ||
cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out | cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out | ||
- | awk '/ | + | awk '/ |
done | done | ||
</ | </ | ||
- | * The command '' | + | * The command '' |
- | * With '' | + | * With '' |
- | * '' | + | * '' |
- | * ... and using ''> | + | * ... and using ''> |
* Then we run '' | * Then we run '' | ||
* Using '' | * Using '' | ||
+ | * The energy as a function of distance for all the single point calculations is then printed to the file '' | ||
Plot distance vs. potential energy and find the minimum in energy, which corresponds to the equilibrium distance. After having done it, you can calculate the minimum analytically as well. | Plot distance vs. potential energy and find the minimum in energy, which corresponds to the equilibrium distance. After having done it, you can calculate the minimum analytically as well. |
exercises/2018_uzh_acpc2/l-j_flu.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1