[gmx-users] Input/Output error using grompp

[David van der Spoel]

Stefano Meliga wrote:
> Hello,
> 
> I can't get rid of an error occurring using grommp:
> -----------------------------------
> Program grompp, VERSION 4.0.5
> Source code file: futil.c, line: 330
> 
> File input/output error:
> grompp.mdp
> -----------------------------------
> 
> my command line is:
> 
>  >> grompp -r 4AKEpolHsol.gro -4AKEpolH.top -o 4AKEpolH.tpr -po 
> 4AKEpolH.mdp
> 
> I am not giving any mdp file in input because I didn't run an simulation 
> yet.
> I want the preprocessed files .tpr and .mdp in output.
> 
> Can it be an issue related with my cpp pre-processor?

you have to provide this file.
you could try
touch grompp.mdp
which will generate a default mdout.mdp file which you can modify.

> 
> 
> Thanks,
> 
> Stefano
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se