exercises:2016_summer_school:qmmm
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Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2016_summer_school:qmmm [2016/08/25 08:29] – mwatkins | exercises:2016_summer_school:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Here is the example file for KCl from the lecture | Here is the example file for KCl from the lecture | ||
- | <code cp2k> | + | A full tar ball is here {{exercises: |
+ | |||
+ | <code cp2k input.inp> | ||
@SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment | @SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment | ||
Line 92: | Line 94: | ||
and includes as separate files, using the @include macro, for the QS, MM and motion sections | and includes as separate files, using the @include macro, for the QS, MM and motion sections | ||
- | <code cp2k> | + | <code cp2k QS.inc> |
&DFT | &DFT | ||
BASIS_SET_FILE_NAME BASIS_MOLOPT | BASIS_SET_FILE_NAME BASIS_MOLOPT | ||
Line 132: | Line 134: | ||
</ | </ | ||
- | <code cp2k> | + | <code cp2k MM.inc> |
&MM | &MM | ||
& | & | ||
Line 177: | Line 179: | ||
</ | </ | ||
- | <code cp2k> | + | <code cp2k motion.inc> |
- | & | + | & |
+ | | ||
| | ||
&END | &END | ||
Line 189: | Line 192: | ||
&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