Hi,
It's very likely a good idea to get the velocity distribution right, for
the situation you're trying to model. Check out
https://www.livecomsjournal.org/article/5957-best-practices-for-foundations-in-molecular-simulations-article-v1-0
(and the other great LiveComsJ material!)
Mark
On Thu, 12
Hello Gromacs users,
I hope you are well. I am doing a simulation to get the diffusion
coefficient of some gas molecules in a material structure. After
minimization and solvation, I run NVT and then NPT to equilibrate the
system, and then for production again I am running NPT step. My first
questi
