remove-water 2

Query

import mdtraj as md
import numpy as np

def remove_water(traj_file,top_file):
  """
  This function removes solvent from loaded trajectory traj_file and topology in top_file to return the new trajctory
  """
  [insert]
  return new_traj

Output

import mdtraj as md
import numpy as np

def remove_water(traj_file,top_file):
  """
  This function removes solvent from loaded trajectory traj_file and topology in top_file to return the new trajctory
  """
  traj = md.load(traj_file,top=top_file)
  top = traj.topology
  new_traj = traj.atom_slice(top.select("not water"))
  return new_traj

Evaluate

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