exercises:2015_cecam_tutorial:urea
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exercises:2015_cecam_tutorial:urea [2015/08/19 14:50] – properly set chemical formulas, replace plain keywords with links to cp2k manual tmueller | exercises:2015_cecam_tutorial:urea [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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Problem: QM/MM study of the Urea Zwitterion in water by means of a QM/MM Hamiltonian. | Problem: QM/MM study of the Urea Zwitterion in water by means of a QM/MM Hamiltonian. | ||
+ | |||
+ | * Original author: Marcella Iannuzzi | ||
+ | * Complete source and output files: [[http:// | ||
===== Introduction ===== | ===== Introduction ===== | ||
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&END CELL | &END CELL | ||
& | & | ||
- | CONN_FILE_NAME | + | CONN_FILE_NAME ${ROOT}/ |
CONNECTIVITY AMBER | CONNECTIVITY AMBER | ||
- | COORD_FILE_NAME | + | COORD_FILE_NAME ${ROOT}/ |
COORDINATE CRD | COORDINATE CRD | ||
&END TOPOLOGY | &END TOPOLOGY | ||
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&MM | &MM | ||
& | & | ||
- | parm_file_name | + | parm_file_name ${ROOT}/ |
parmtype AMBER | parmtype AMBER | ||
&spline | &spline | ||
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&END | &END | ||
</ | </ | ||
- | In the '' | + | In the '' |
The core of the evaluation in a classical run, is the evaluation of the electrostatic. We can adjust these parameters in the '' | The core of the evaluation in a classical run, is the evaluation of the electrostatic. We can adjust these parameters in the '' |
exercises/2015_cecam_tutorial/urea.1439995838.txt.gz · Last modified: 2020/08/21 10:14 (external edit)