[gmx-users] Problems with GROMPP
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.
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 ;-) )
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