exercises:2016_summer_school:qmmm
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exercises:2016_summer_school:qmmm [2016/08/25 08:30] – mwatkins | exercises:2016_summer_school:qmmm [2016/08/25 14:13] – mwatkins | ||
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Here is the example file for KCl from the lecture | Here is the example file for KCl from the lecture | ||
+ | |||
+ | A full tar ball is here [[exercises: | ||
<code cp2k input.inp> | <code cp2k input.inp> | ||
Line 189: | Line 191: | ||
&END CONSTRAINT | &END CONSTRAINT | ||
&END MOTION | &END MOTION | ||
+ | </ | ||
+ | |||
+ | <code xyz kcl.xyz> | ||
+ | 48 | ||
+ | |||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | Cl | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 3.15000 | ||
+ | K 0.00000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
+ | K 9.45000 | ||
+ | K 6.30000 | ||
</ | </ |
exercises/2016_summer_school/qmmm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1