[gmx-users] FMNO topology
YOLANDA SMALL
yas102 at psu.edu
Thu Jun 16 18:54:29 CEST 2005
Hello,
There is some sort of spacing issue that I can't seem to get around. I want to
build the topology for a non-covalently bound flavin group (FMN oxidized state)
with the command:
pdb2gmx -f FMNo.pdb -o conf.gro -p topol.top
However, I get the following error:
Fatal error: Atom FC10 in residue FMNO 1 not found in rtp entry with 36 atoms
while sorting atoms
Here is the line for that atom from the PDB file
ATOM 3 FC10A FMNO 1 42.668 36.167 7.291
I tried several spacing options and it seems that pdb2gmx can only read 4 spaces
of atom name characters but this atom exists in a 5 character naming convention
in the ffgmx.rtp file. What am I doing wrong?
Thanks,
Yolanda
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