[gmx-users] diffusion constant

[Rebeca García Fandiño]

Hello,
I am trying to calculate the diffusion coefficient of a molecule in water using g_msd, and I have a doubt:
I get 3 different values when I use the trajectory directly from the simulation, the trajectory using PBC conditions, and the "fitted trajectory".
Which would be the correct value for the diffusion coefficient?
Thanks a lot for your help in advance.
Best wishes,

Rebeca Garcia
Organic Chemistry Department
Santiago de Compostela University
Spain
 		 	   		  
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