I am simulating the SiC at different temperatures to study its structural properties but there occurred no chemical reaction(bond breakage or formation) in the final structure and since the radial distribution function is showing straight line instead of any peaks of homo and hetero bond (C-C, Si-C, Si-Si). so please tell me should i do equilibration before MD simulation or is there any problem with method used??
You don't need to equilibration before RMD simulation unlike MD simulation, it can find and use the most stable state of the system during the simulation and equilibration before RMD simulation, only reduces the simulation time.
Do you developed the parameters of force field yourself through quantum mechanics or you used force field parameters related to interactions similar to your own system? I guess, your force field paremeters not good for your system.
Seyedeh Tahereh Hosseini i am doing MD simulation of SiC and want to study its structural properties through RDF (radial distribution function). so can you please tell me that how i can choose force field parameters accordingly.
There are different force fields (OPLS, Charmm, Amber, and etc.) for MD.
Charmm and Amber are widely used for bio systems and I've only used the Charmm27 force field.
To choose force field for your simulations, I suggest you read pages 114 to 118 of the manual Gromacs and you can also get help from articles similar to your research, by examining the force field they used (If your system have been already studied with MD, with which force field?)
Seyedeh Tahereh Hosseini ok thank you!
but i am using reactive force field for my simulation
There are two ways to have ReaxFF force field parameters:
1. Develop this force field for your system through quantum mechanical calculations.
2. Finding articles that they already studied a structures similar to your structure.
(In terms of temperature, pressure, Phase and almost similar species). In this case, you can use the force field parameters of those articles in the Supporting information section.
Like this:
Article ReaxFF Reactive Force Field for Molecular Dynamics Simulatio...
When using the second method, you need to make sure that all elements in your structure must be included in the force field file. For example, in the following file only O, N and C elements are included.
Seyedeh Tahereh Hosseini thank you for your precious time and positive response
- Badges
- Science topic