[gmx-users] Explaination of some terminology

Anh Vo atv55 at msstate.edu
Wed May 29 03:07:49 CEST 2019

Hi all,

I'm new to GROMACS and there are some terms that I’m not very clear when
reading GROMACS materials. I have looked them up and read more but I’m
still confused. Please help me to clarify them.

     - What is improper vs. proper dihedral?

     - It is said that “If a dynamical system is ergodic, the ensemble
average becomes equal to the time average”.

       What does it means if a system is ergodic? Why does ensemble
sampling becomes similar to time sampling if a system is ergodic?

Thank you very much.


Anh Vo

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