[gmx-users] Re: difference between the tabulated and Cut-off Electicstatics potentials

[xiaowu759]

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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