[gmx-users] There was 1 error in input file(s)

saly jackson saly.jackson12 at gmail.com
Mon Mar 12 22:56:54 CET 2012

Hi everybody

I want to build a simulation box fill of water and some SDS molecules. To
do this at first I fill the box with SDS molecules without their Na+ ions.
Then I filled the simulation box with water molecules. After that, I want
to replace some water molecules with Na+ ions. I ran the following commands:

genbox -ci SDS.pdb -nmol 10 -box 2 2 1.9  -p topol.top -o SDS-box.gro
genbox -cp SDS-box.gro -cs spc216.gro  -p topol.top -o SDSWater.gro
grompp -f ions.mdp -c SDSWater.gro -p topol.top -o ions.tpr

But to run the last command I receive the following error:

Fatal error:
There was 1 error in input file(s)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"I managed to get two hours of work done before work" (E. Lindahl)

Would you please help me,


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