[gmx-users] K+ ion adding problem
venky.agas at gmail.com
Mon Jul 11 23:45:17 CEST 2005
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
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.
Dr. Janos K. Lanyi Lab
Univerisity of California, Irvine
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