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classical_md [2010/06/07 16:45] zdech |
classical_md [2010/06/22 13:02] zdech |
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- Cdata/NAME-OF-POTENTIAL-DEFINED-IN-FILE-ABOVE.dat //(defines the parameters of potential)// | - Cdata/NAME-OF-POTENTIAL-DEFINED-IN-FILE-ABOVE.dat //(defines the parameters of potential)// | ||
- | ==== usePotential.in ==== | + | ===== usePotential.in ===== |
- | defines which potential will be used. In this file is defined which potential will be used. | + | In this file is defined which potential will be used and other parameters used in classical MD only. |
+ | * **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.** | ||
+ | |||
+ | The implicit value is each 1000th cycle. The example of the definition: | ||
+ | freq_of_outputs 100 | ||
==== Files with potentials ==== | ==== Files with potentials ==== |