Closed GoogleCodeExporter closed 8 years ago
I did:
$ csg_map --top atomistic_files/topol.tpr --out dppc.gro --cg
"dppc.xml;water.xml" --trj atomistic_files/dppc128_after_40ns.gro
with data from:
<https://code.google.com/p/plumx/source/browse/#git%2Fdppc_mapping>
and the molecule names are correct.
So please, check your mapping files again or upload them here.
Original comment by christop...@gmail.com
on 10 Oct 2014 at 10:12
You missed that I did NOT use any mapping files, but the option --no-map
Original comment by abruk...@googlemail.com
on 10 Oct 2014 at 10:18
I was able to reproduce this issue using:
$ csg_map --top atomistic_files/topol.tpr --out dppc.gro --trj
atomistic_files/dppc128_after_40ns.gro --nframes 1 --no-map
gro and pdb writer are affected, however csg_dump isn't.
I guess the issue is that the residue nr (and residue name) is relative to the
molecules' resnr and not global.
Original comment by christop...@gmail.com
on 11 Oct 2014 at 10:06
This issue was closed by revision 31e7084bbaf5.
Original comment by christop...@gmail.com
on 12 Oct 2014 at 3:34
Original issue reported on code.google.com by
abruk...@googlemail.com
on 10 Oct 2014 at 11:50