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

David van der Spoel spoel at xray.bmc.uu.se
Mon Mar 12 22:59:18 CET 2012

On 2012-03-12 22:56, saly jackson wrote:
> 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:
you managed to cut the essential information before this, that would 
help you to fix the problem yourself.

> 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,
> Thanks
> Saly

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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