[gmx-users] how to add potassium

[Weingarth, M.H.]

Dear all,

I do not manage to add potassium ions to my system correctly. I foraged in the mailing list and tried to follow all advices, but it does not work out for me. It would be great if anybody could give me some advice.

(here my so-far futile- procedure)

1................................

in my ions.itp (corretly indicated in topol.top)

[ moleculetype ]
; molname       nrexcl
K              1

[ atoms ]
; id    at type res nr  residu name     at name  cg nr  charge   mass
1       K+     1        K               K        1      1        39.0983

2...............................

in my atomtypes.atm

K+   39.0983 ;     added by markus


3.......................


I proceed with

genion_gcc -c x.gro -s ions.tpr -p x.top -pname K -np X  (which works out -potassium is added)


4.......................


However, any further  use of grompp results in

Fatal error:
Atomtype K+ not found



Cheers
Markus





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