[gmx-users] diffusion coefficients

Thomas Koller koller-thomas at gmx.de
Tue Feb 22 07:22:43 CET 2011


I'm investigating the diffusion coefficient of gases in liquids. Therefore, I insert some molecules with the genbox tool in an equilibrated system. After a NPT run to adjust the density, I'm running an NVT simulation to calculate the diffusion coefficient (g_msd). MSD of the liquids are quite linear, but the gas MSDs show sometime fluctuations, even with negative slopes within the run. What can be the problem or is this strategy right?

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