[gmx-users] multiple ion species in a single structure.
lappala.anna at gmail.com
Mon May 14 10:56:44 CEST 2018
I am struggling to understand why I cannot add several ion species into
one structure. I want certain numbers of K CL NA ions.
I use the following commands:
gmx genion -s ions.tpr -o x_solv_ions.gro -p topol.top -pname K -nname
CL -nn 3 -np 2
gmx genion -s ions.tpr -o x_solv_ions.gro -p topol.top -pname MG -np 5
But this does not seem to be the right way of doing it.
I am not sure why this is going wrong... Any help would be greatly
appreciated. Many thanks in advance!
With best wishes,
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