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classical_md [2010/06/22 13:01] zdech |
classical_md [2010/06/22 13:02] zdech |
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===== usePotential.in ===== | ===== usePotential.in ===== | ||
In this file is defined which potential will be used and other parameters used in classical MD only. | In this file is defined which potential will be used and other parameters used in classical MD only. | ||
- | - Defines which potential will be used. | + | * **Defines __which potential__ will be used** |
Format of file usePotential.in: | Format of file usePotential.in: | ||
all Lennard-Jones | all Lennard-Jones | ||
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In the directory Cdata have to exist file with parameters of potential with name NAME-OF-POTENTIAL.dat (in case above the program will look for file Lennard-Jones.dat). | In the directory Cdata have to exist file with parameters of potential with name NAME-OF-POTENTIAL.dat (in case above the program will look for file Lennard-Jones.dat). | ||
- | - **Defines __frequency of outputs__ in MD simulation.** | + | * **Defines __frequency of outputs__ in MD simulation.** |
The implicit value is each 1000th cycle. The example of the definition: | The implicit value is each 1000th cycle. The example of the definition: |