Hello
For learning purposes, I'm working on a simulation where the user can input any force equation and the application will apply that equation to all bodies on the simulation.
http://a00s.com/nbody/
For non-bonded atoms, I'm using Lennard-jones, but what should I use for the bonded atoms.
For example. If I want to simulate a water molecule, I guess I should use the Lennard-jones for the H-H inside the same molecule, but which equation should I use for the O-H.
Thank you -)
http://a00s.com/nbody/
depends on what you are trying to achieve. for 2 bonded atoms the easiest way would be spring f(x)=-1/2k.(x-x0)^2 , if you have 3 bonded atoms you need to put in also angle. for 4 and more you need to add torsions. check here http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/node5.html . it is for fcharmm force field energy.
For water try first the simplest SPC model of Berendsen Group and then the TIPS3.4,5
models of Jorgensen
@Drahomir, thank you. That is exactly what I was looking for in this specific case.
@Dikeos, thank you, I didnt know that part, it will help me a lot
- Badges
- Science topic
- Similar topics
- Engineering
- Petroleum Engineering
- Oil