Keyword : mstop

Sets freezing during simulation. Values : -1, 0, 1 and A. Default : 0.

• 0 : No freeze (normal simulation).
• 1 : Only first molecule is frozen and does not move during simulation.
• -1 : First molecule is frozen and atomic boundary conditions are applied. It is recommended for very large solute or surfaces.
• A : First A molecules do not move during simulation.