Rui Li wrote:
Dear all,
I am new to gmx.
When I run grompp, it prompt:
System has non-zero total charge: 1.172000e+01
The number isn't integer, So how many counterions I should add?
Never mind about ions, probably your topology is broken before you got
started :-) Check your capping groups. If you used pdb2gmx, have a look
at the right hand (comment) column of the atom listing, where it shows
the cumulative charge. This will help you find the residue where things
start getting non-integral.
Mark
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