# Take snapshots from a completed MD trajectory

# Initialise ChemShell
from chemsh import *

# Load in production Fragment from PSF (including charges as in PQR)
p450 = Fragment(coords='_03_production/_03_production.psf')

# Take snapshots from the trajectory files
tools.takeSnapshots(p450, xst='_03_production/_namd.xst', 
        dcd='_03_production/_namd.dcd', pbc_wrap='non-solvent', nsnapshots=20)
