[gmx-users] How to judge the system was equilibrated

Rui Li moonfine at mail.sdu.edu.cn
Wed Mar 12 10:47:41 CET 2008

Dear all!

I ran a simulation of a ligand bound to an enzyme,and I want know when the system
achieved equilibration. Can I judge it from rmsd or potential?
Which rmsd should I obtained? the backbone protein or the drug ligand?

Thanks in advance!

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