[gmx-users] K+ ion adding problem

Venky venky.agas at gmail.com
Mon Jul 11 23:45:17 CEST 2005

Hi all,

My system consists of one Protein molecule and 13619 solvent molecules. I 
tried adding 100mM KCl to the system which worked out to be 24 atoms...the 
genion command executed perfectly. but I am not further able to generate a 
topology for this ion added pdb file. I modified the top files lines to

[ molecules ]
; Compound #mols
Protein_A 1
SOL 13595
K 24

and also included "ions.itp" file in the topology file. 
but when i execute the grompp command I get a error message 

"Fatal error: No such moleculetype K"

Please advice me to troubleshoot this problem.



Venkatramanan Krishnamani
Graduate Student, 
Dr. Janos K. Lanyi Lab
Univerisity of California, Irvine
Irvine, CA
(949) 232-3021
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