This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
classical_md [2010/06/22 12:57] zdech |
classical_md [2010/06/22 13:01] zdech |
||
---|---|---|---|
Line 14: | Line 14: | ||
- 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 ===== |
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. | ||
- | ====== 1) 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 | ||
Line 29: | Line 29: | ||
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). | ||
- | ==== 2) 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: |