Hi
I am working on MD simulation of Clay Swelling. Based on the literature, to simulate the clay system both Material Studio and Gromacs software have been used. In most cases, Universe Force Field and ClayFF is used in Material Studio and Groamcs Software, respectively. My question is that is there any difference between simulation results when different software is used with the same force field? In my case, UFF. I mean that I want to use UFF instead of ClayFF in gromacs software for clay system, Will there be any problem?
Thanks
Dear Me Ghasemi ,
In my opinion, the results are the same. GROMACS and Material Studio packages just have different implementations. As all parameters are described in the Force Fields the results are equivalent, if the system is thermodynamic equilibrium.
Hi Mehdi,
As Ranylson mentions, there should be no significant differences using the same force field in different software, as long as your system reaches equilibrium prior to molecular dynamics.
Dear Ranylson Marcello Leal Savedra Martiniano Bello
Thank you very much for your help
A rigorous test of reproducibility between software (to prove to yourself and others that you'll get consistent outcomes) is to perform a single-point energy and force evaluation. Compute the potential energy and forces on each atom using the exact same coordinate file and force field. If the two programs produce the same result, you can be reasonably assured that the physics will be the same (excluding the possibility of bugs or differences in other algorithms).
In my opinion, you should use clayff instead of UFF. Because the clayff should be more accurate in the context of Clay Swelling.
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