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classical_md [2010/06/22 13:02]
zdech
classical_md [2010/06/22 14:16]
zdech
Line 34: Line 34:
     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** .
  
Line 135: Line 135:
   * 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.txt ยท Last modified: 2011/02/18 13:13 (external edit)