Example: Run a Molecular Dynamics Simulation with Temperature Coupling

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Example: Run a Molecular Dynamics Simulation with Temperature Coupling

vector do (fbeta=100. ) ( all )
dynamics verlet
   nstep=1000
   timestep=0.001
   iasvel=maxwell 
   firsttemperature=300
   nprint=25
   tcoupling=true
   tbath=300.
end

Xplor-NIH 2024-09-13