[gmx-users] editconf and "conect" option
David van der Spoel
spoel at xray.bmc.uu.se
Wed Dec 11 21:21:09 CET 2013
On 2013-12-11 20:46, Steve wrote:
> I am trying to have gromacs (using editconf) write a connect section to my
> pdb file, but it keeps failing giving me a strange error about using an old
> gromacs version 2 when making my pdb file. This is erroneous. I don't even
> have that version..I'm sure I'm using the command line incorrectly. Here is
> what I have:
> $editconf -f name.pdb -o name2.pdb -conect
> I have a topology file in my working directory.
> I searched on line and in the forum, but can't find any info. Did I miss it?
> I would really appreciate any help.
try it with a tpr file as input (containing the bonds).
and copy the error message to your mail.
> Thanks, Steve
> View this message in context: http://gromacs.5086.x6.nabble.com/editconf-and-conect-option-tp5013271.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
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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