[gmx-users] Problem with the autocorrelation of Rg

faride badalkhani farideh.khamseh at gmail.com
Mon Jan 23 07:44:06 CET 2017

Dear GROMACS users,

I am performing umbrella sampling on a polymer-ligand system and I generate
configurations successfully but the problem is that when I plot the
autocorrelation function of Rg for each window it is zero for the whole
time of simulation. I changed the run time for each window but nothing
changed. Moreover, the initial polymer-ligand structure is equilibrated
Any comment or suggestion will be greatly appreciated.


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