Molecular Dynamics vs Rigid Body Dynamics


by alpha_wolf
Tags: body, dynamics, molecular, rigid
alpha_wolf
alpha_wolf is offline
#1
Jun8-04, 09:03 AM
P: 166
How different/similar is molecular dynamics from rigid body dynamics? Could I use RBD software such as ODE to simulate MD? What assumptions/modifications would I need to make for this to work (e.g. treat atoms as rigid spheres connected through some special type of joints)?
Phys.Org News Partner Physics news on Phys.org
Better thermal-imaging lens from waste sulfur
Scientists observe quantum superconductor-metal transition and superconducting glass
New technique detects microscopic diabetes-related eye damage
baffledMatt
baffledMatt is offline
#2
Jun8-04, 12:39 PM
P: 175
If all you want to do is simulate molecules as spheres connected together by rods (I assume that's what you are thinking about) then there are some clever ways to get MD alone to do it. I think it's covered in D C Rapaport's "The Art of Molecular Dynamics Simulation".

Matt
Gokul43201
Gokul43201 is offline
#3
Jun8-04, 01:52 PM
Emeritus
Sci Advisor
PF Gold
Gokul43201's Avatar
P: 11,154
Remember, bond angles are not perfectly "rigid". And rotations are often allowed in molecules lacking a large steric asymmetry.

JohnDubYa
JohnDubYa is offline
#4
Jun8-04, 11:45 PM
P: 1,322

Molecular Dynamics vs Rigid Body Dynamics


I think many of the effects translate fairly well. Consider the coriolis effect in regards to molecular rotation, such as CO2. (Atkins discusses this phenomenon in his book on quantum chemistry.)
alpha_wolf
alpha_wolf is offline
#5
Jun9-04, 04:12 AM
P: 166
Quote Quote by Gokul43201
Remember, bond angles are not perfectly "rigid". And rotations are often allowed in molecules lacking a large steric asymmetry.
Yes, I know. Generally, I want to simulate all the major effects such as vibrations, rotations, etc. The reason I was asking about similarity to RBD, is because I am not familiar with any free software that is specifically designed for MD simulation. Come to think of it, I should do a search.


Register to reply

Related Discussions
Rigid body dynamics question Classical Physics 1
Rigid body dynamics Introductory Physics Homework 19
Rigid body dynamics Classical Physics 4
Rigid Body Dynamics - Part II Introductory Physics Homework 0
Rigid Body Dynamics! Introductory Physics Homework 0