classical_md
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classical_md [2010/06/22 12:59] zdech |
classical_md [2011/02/18 13:13] (current) |
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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. | ||
| - | ===== 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 | ||
| - | 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 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: | ||
| 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** . | ||
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| * 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.1277204348.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)
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