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molecular_dynamics [2009/12/02 10:02]
vlada
molecular_dynamics [2010/06/21 16:08]
jelen
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 =====Molecular dynamics===== =====Molecular dynamics=====
  
-In this section we describe how to simulate molecular dynamics in NVT and NVE ensembles. In the canonical ensemble are N,V,T respectively N,V,E conserved. There are implemented two methods to hold temperature constant in fireball. The first one is velocity rescaling and the second is Nose- Hoover chain thermostat. These options are driven by keyword: ''​iensemble''​ that controls which statistical ensemble will used within the simulation. In particular, to run free dynamics without any structural optimization method, one needs to set ''​ichuench ​= 0''​.+In this section we describe how to simulate molecular dynamics in NVT and NVE ensembles. In the canonical ensemble are N,V,T respectively N,V,E conserved. There are implemented two methods to hold temperature constant in fireball. The first one is velocity rescaling and the second is Nose- Hoover chain thermostat. These options are driven by keyword: ''​iensemble''​ that controls which statistical ensemble will used within the simulation. In particular, to run free dynamics without any structural optimization method, one needs to set ''​iquench ​= 0''​.
  
 | iensemble=0 | NVE ensemble | | iensemble=0 | NVE ensemble |
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 &END &END
 </​code>​ </​code>​
-All input files here:​input_files+All input files here:​{{:​fireball:​md:​input_files.tar.gz|input_files}}
 ==== Output ==== ==== Output ====
  
molecular_dynamics.txt ยท Last modified: 2011/02/18 13:13 (external edit)