Example: Run a Rigid-Body Dynamics Simulation

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Example: Run a Rigid-Body Dynamics Simulation

vector do (vx=maxwell(300.))  ( all )
vector do (vy=maxwell(300.))  ( all )
vector do (vz=maxwell(300.))  ( all )

dynamics rigid
   nstep=1000
   dt=0.001
   group=( residue 1:6 )   group=( residue 7:19 )
   group=( residue 20:22 ) group=( residue 23:30 )
   dynmode=tcou
   tbath=298.
   nprint=25
   ntrfrq=1
end

Xplor-NIH 2024-09-13