I have done simulations of colloidal suspensions where I have converted the actual units to reduced units for timestep, density, temp etc.
From simulation data, I have calculated equilibrium properties like structure factor, pair correlation function and transport property like self diffusion coefficient.Can anyone tel me whether the values for above properties were in reduced units. If they are in reduced units how should I convert back to actual units.
For example I considered sigma in Angstroms, energy in KJ/mole and timestep in ps. I have converted these units to reduced and used.
Can anyone please help me?
Thank you
You can use the attached file for some relations between the reduced units and real units. For a good reference, look at the following book:
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University
Press, New York, 1987).
I don't know which MD software you used but I guess that most of them will only give you computed values in reduced units. Some of your equilibrium values may be used a priori directly (such as the pair correlation function). For other properties you have to go back to the mathematical expression to extract your conversion factor.
You can use the attached file for some relations between the reduced units and real units. For a good reference, look at the following book:
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University
Press, New York, 1987).
Dear friends,
Please let me know that the "atom mass" which applies to solve Verlet algorithm equations in MD shall also be considered 1 as unitless value or not?
Best regards,
Bahman
- Badges
- Science topic