Dear gmx users,
I have gotten 2 topology files from a unique simulation ( a protein in water)
with gmx and CHARMM36. I know the charges of atoms derived by PRODRG and
CGENFF are different, but I'm wondering if the total charge which is visible in
top file, is supposed to be the same? What items are expected to be the same?
or be in agreement?
Thanks for your suggestions in advance.
Sincerely,
Shima
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