classical_md
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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classical_md [2010/06/22 13:02] zdech |
classical_md [2011/02/18 13:13] (current) |
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| all Lennard-Jones | all Lennard-Jones | ||
| - | or there could be defined potential for each pair: usePotential.in : | + | or there could be defined potential for each pair: usePotential.in //(not useful at this moment)//: |
| H-H Lennard-Jones | H-H Lennard-Jones | ||
| Si Lennard-Jones | Si Lennard-Jones | ||
| Line 34: | Line 34: | ||
| freq_of_outputs 100 | freq_of_outputs 100 | ||
| - | ==== Files with potentials ==== | + | ===== Files with potentials ===== |
| The parameters of potential is defined in files with name: Cdata/NAME-OF-POTENTIAL.dat . The string NAME-OF-POTENTIAL have to match with string which define potential in file **usePotential.in** . | The parameters of potential is defined in files with name: Cdata/NAME-OF-POTENTIAL.dat . The string NAME-OF-POTENTIAL have to match with string which define potential in file **usePotential.in** . | ||
| Line 135: | Line 135: | ||
| * add MEAM potencial | * add MEAM potencial | ||
| * global optimization/Metadynamics | * global optimization/Metadynamics | ||
| + | * freq_of_outputs - to write out something on the end of simulation (if freq_of_outputs > num of cycles in the simulation) | ||
| ==== Optimazlization of the code ==== | ==== Optimazlization of the code ==== | ||
classical_md.1277204526.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)
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