[gmx-users] Problems with GROMPP

Jens Pohl Pohl.Jens at web.de
Tue Jan 15 11:43:24 CET 2008

> I'd echo Justin's request for your *actual* commands. Computers are very 
> literal, and we'd rather have your original commands than something 
> that's clearly been filtered through your head. If the above reflects 
> your actual use of wildcards on the command line, that sounds like a 
> possible source of problems.
> Mark

Of cause I didn't use those wildcards, but instead of the * I used the name of the file xxx, so that for pdb2gmx it reads 
~$: ../bin/pdb2gmx -f ./xxx.pdb -o ./out -p ./out -q ./out.pdb -n ./out -i ./out 

In the meantime I've redone it several times and finally got some input files for grompp and mdrun (next problems ahead, but I try to solve them ;-)  )

GRATIS: Movie-FLAT. Jetzt freischalten!

More information about the gromacs.org_gmx-users mailing list