classical_md
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classical_md [2010/06/07 14:55] zdech |
classical_md [2010/06/22 13:03] 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 | ||
| - | 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 28: | 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). | ||
| - | ==== Files with potentials ==== | + | * **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 ===== | ||
| 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 51: | Line 57: | ||
| ====== Example ====== | ====== Example ====== | ||
| The input files for a nanocluster of Pd13 is here: {{:pd.tar.gz|}}. The initial configuration (in.bas file) is in global minima according a program for MD of Ficcardo Ferrando using the same shape of RGL potential with the same parameters. The value of total energy in the global minima is -42.09318eV (according Riccardo's program). The shape of the cluster in GM is [[http://nanosurf.fzu.cz/wiki/lib/exe/fetch.php?media=pd_gm.png|icosahedral]]. | The input files for a nanocluster of Pd13 is here: {{:pd.tar.gz|}}. The initial configuration (in.bas file) is in global minima according a program for MD of Ficcardo Ferrando using the same shape of RGL potential with the same parameters. The value of total energy in the global minima is -42.09318eV (according Riccardo's program). The shape of the cluster in GM is [[http://nanosurf.fzu.cz/wiki/lib/exe/fetch.php?media=pd_gm.png|icosahedral]]. | ||
| - | {{:pd_gm.png|}} | ||
| ====== New files and changes in Fireball: ====== | ====== New files and changes in Fireball: ====== | ||
| Line 59: | Line 64: | ||
| * DASSEMBLERS/getforces_classic.f90 | * DASSEMBLERS/getforces_classic.f90 | ||
| - | * RERADFILES/readdata_classicMD.f90 | + | * READFILES/readdata_classicMD.f90 |
| * MODULES/classicMD.f90 | * MODULES/classicMD.f90 | ||
| * MODULES/classicMEAMforces.f90 //routines used in empirical potentials// | * MODULES/classicMEAMforces.f90 //routines used in empirical potentials// | ||
classical_md.txt · Last modified: 2011/02/18 13:13 (external edit)
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