[gmx-users] Block averaging

sun sun.iba2 at gmail.com
Wed Jun 22 11:02:40 CEST 2016


Hello users and experts
I have completed a 200 ns protein ligand simulation using GROMOS 43a1 and Gromacs v 5.0. I expected to observe a conformational change in protein in the presence of ligand and the results are as expected and correlates to previous references as well. So, shall i believe that simulation is converged or there is need to do block averaging over time intervals? If block averaging is required, the parameters like RMSD and propensities for secondary structure are sufficient to conclude that simulation is converged? Or could anyone please tell me a suitable procedure for making blocks and how to average those. 
With Regards
Suniba

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