The discussion explores the similarities and differences between molecular dynamics (MD) and rigid body dynamics (RBD), particularly in the context of simulating molecular interactions. Participants consider the feasibility of using RBD software to perform MD simulations and the necessary assumptions or modifications required for such an approach.
Participants do not reach a consensus on the best approach to simulate MD using RBD software, and multiple competing views regarding the feasibility and necessary modifications remain present.
Participants highlight the limitations of treating molecular bonds as rigid and the implications of allowing rotations, which may affect the accuracy of simulations. There is also an acknowledgment of the need for specific software tools tailored for MD.
This discussion may be useful for researchers or students interested in computational modeling in chemistry and physics, particularly those exploring simulation techniques for molecular dynamics and rigid body dynamics.
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.Gokul43201 said:Remember, bond angles are not perfectly "rigid". And rotations are often allowed in molecules lacking a large steric asymmetry.