Pack Module¶

The pack module provides tools for packing molecules into simulation boxes, typically using external tools like Packmol.

Key Components¶

• Molpack: Main packing interface
• Target: Define packing targets and constraints
• Packer: Backend packers (Packmol, etc.)

In [1]:

from molpy.core.box import Box

# Create a packing target
box = Box.from_lengths_angles([20.0, 20.0, 20.0], [90.0, 90.0, 90.0])

# Define packing constraints
# target = Target(
#     structure=atomistic,
#     count=100,
#     box=box
# )

# Create packer
# packer = get_packer("packmol")

# Pack molecules
# molpack = Molpack(packer=packer)
# packed = molpack.pack([target])

print("Pack module provides molecular packing capabilities")

from molpy.core.box import Box # Create a packing target box = Box.from_lengths_angles([20.0, 20.0, 20.0], [90.0, 90.0, 90.0]) # Define packing constraints # target = Target( # structure=atomistic, # count=100, # box=box # ) # Create packer # packer = get_packer("packmol") # Pack molecules # molpack = Molpack(packer=packer) # packed = molpack.pack([target]) print("Pack module provides molecular packing capabilities")

Pack module provides molecular packing capabilities