[gmx-users] K+ atom type is not found in GROMOS96

Florian Haberl Florian.Haberl at chemie.uni-erlangen.de
Thu Jan 27 10:51:36 CET 2005


> I used genion to add K+ ions to the system. Then I started to generate .tpr
> for the simulation. However grompp always gives the warning that "atomtype
> 'K' is not found". I checked .atp file under /top and find that there is no
> 'k' atom type in ff43a1.atp file. I used GROMOS96 FF to generate .gro and
> topology files. So what shall I do to let the program knows 'k' ?
You have to load ions in your top file

so check if 
; Include generic topology for ions
#include "ions.itp"
is it.

also look at your gro file if "K" is added there.


 Florian Haberl                            Universitaet Erlangen/
 Computer-Chemie-Centrum    Nuernberg
                                                      Naegelsbachstr. 25
                                                      D-91052 Erlangen
  Mailto: florian.haberl AT chemie.uni-erlangen.de

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