Question: initialize the simulation box for random positioning of 1000 methane molecules and calculate the lennard- jones potential of the system. write a code in matlab

initialize the simulation box for random positioning of 1000 methane molecules and calculate the lennard- jones potential of the system. write a code in matlab initialize the simulation box for random positioning of 1000 methane molecules and

Write a code (in a programming language of your choice) for initializing the positions of 1000 methane molecules and calculating the Lennard-Jones interaction potential of the system. Use dimensionless units based on the the OPLS united atom (UA) Lennard-Jones parameters for methane: o=3.73 , =0.294 kcal/mol. Initialize the simulation box by randomly allocating 3-dimensional coordinates in the range for all UA particles in the dimensionless range [O, L/6), where L corresponds to liquid dimensions at 30 bar and -150C (p=0.657 g/cm3). Evaluate the potential energy of the system by: 1. taking into account periodic boundary conditions 2. using a potential cutoff of 12 A. 3. use a shifted potential correction or a tail-end correction Your report should include a description of the steps taken to set up the problem and potential energy calculation. In addition, report the final potential energy. Discuss whether your expect this value to be higher or lower than the equilibrium value. Visualize your initial configuration and paste a snapshot as part of your report. Upload your program as a single zipped file

Step by Step Solution

There are 3 Steps involved in it

1 Expert Approved Answer
Step: 1 Unlock blur-text-image
Question Has Been Solved by an Expert!

Get step-by-step solutions from verified subject matter experts

Step: 2 Unlock
Step: 3 Unlock

Students Have Also Explored These Related Chemical Engineering Questions!