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2016-3 Schrodinger Python API
Package schrodinger :: Package application :: Package desmond :: Package packages :: Package msys :: Module thermalize
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Module thermalize

Functions [hide private]
 
apply(mol, T, seed=None)
assign random velocities sampled from a Boltzmann distribution of temperature T.
 
remove_drift(mol)
Remove center of mass motion.
Variables [hide private]
  BOLTZMANN = 1.3806503e-23
  AVOGADRO = 6.0221415e23
Function Details [hide private]

remove_drift(mol)

 

Remove center of mass motion. Returns the original center of mass velocity. Zero out the velocity of pseudoparticles.


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2016-3 Schrodinger Python API
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