[gmx-users] does editconf follow pdb rules?
francesco.pietra at accademialucchese.it
Wed Nov 25 09:26:02 CET 2009
In my hands, the command
editconf -f input.gro -o output.gro
does not follow the PDB rules as regards the residue name. W from the
.gro file (obtained by
genconf -f water.gro -nbox 2.5 2.5 2.0 -0 out.126.96.36.199.2.0.gro)
where water.gro is from MARTINI web page, is placed correctly as atom
(column 14, i.e., right justified), while W as residue is placed in
column 20, i.e. right justified. W as residue should be left justified
in column 18.
If this error reproduces in your hands, it was probably responsible
for my troubles in building a CG system according to my "graphic"
procedure. My system treats differently W at 18 or 20 column and my
explain the problems posted a couple of days ago in reply to demands
Thanks for checking
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