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Viewing changes to src/fix_temp_berendsen.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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src/fix_temp_berendsen.cpp
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  // Berendsen thermostat should be applied every step
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  dynamic_group_allow = 1;
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  nevery = 1;
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  scalar_flag = 1;
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  global_freq = nevery;
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void FixTempBerendsen::end_of_step()
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{
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  double t_current = temperature->compute_scalar();
 
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  double tdof = temperature->dof;
 
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  if (t_current == 0.0)
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    error->all(FLERR,
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               "Computed temperature for fix temp/berendsen cannot be 0.0");
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  //   OK to not test returned v = 0, since lamda is multiplied by v
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  double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0));
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  double efactor = 0.5 * force->boltz * temperature->dof;
 
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  double efactor = 0.5 * force->boltz * tdof;
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  energy += t_current * (1.0-lamda*lamda) * efactor;
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  double **v = atom->v;