Dear gmxers, Sorry to all that pays attention to my previous post. When I looked into the generated mdp files, I find that except the ele. potentials there is another difference in the running parameters, namely cut-off. Now I am sure that it is different cut-off that causes that big difference in stablized density, which has been confirmed by another test using the same cut-off. However, I am quite puzzling about why one different cut-off (1.0 vs. 1.26 nm) generate such big difference and whether the cut-off value should match the one in the tabulated potential at which the potential is zero. Could you give me some hints, please? Yours sincerely, Chaofu Wu
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