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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear all,<br>
<br>
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.<br>
<br>
(here my so-far futile- procedure)<br>
<br>
1................................<br>
<br>
in my ions.itp (corretly indicated in topol.top)<br>
<br>
[ moleculetype ]<br>
; molname nrexcl<br>
K 1<br>
<br>
[ atoms ]<br>
; id at type res nr residu name at name cg nr charge mass<br>
1 K+ 1 K K 1 1 39.0983<br>
<br>
2...............................<br>
<br>
in my atomtypes.atm<br>
<br>
K+ 39.0983 ; added by markus<br>
<br>
<br>
3.......................<br>
<br>
<br>
I proceed with <br>
<br>
genion_gcc -c x.gro -s ions.tpr -p x.top -pname K -np X (which works out -potassium is added)<br>
<br>
<br>
4.......................<br>
<br>
<br>
However, any further use of grompp results in<br>
<br>
Fatal error:<br>
Atomtype K+ not found<br>
<br>
<br>
<br>
Cheers<br>
Markus<br>
<br>
<br>
<br>
<br>
<br>
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