[gmx-users] "invalid order for directive atomtypes", but only one ligand

Jonathan Saboury jsabou1 at gmail.com
Wed Jan 7 22:19:04 CET 2015

Hello all,

I'm getting an error when running grompp, "invalid order for directive

I used to get this error whenever there were two or more additional .itp's
for ligands. This would be fixed by adding the [atomtypes] together and
deleting dupicates.

This case however there is only one ligand I am adding, so no idea where I
should concatenate the [atomtypes].

Getting error:
Fatal error: Syntax error - File biotin_GMX.itp, line 3
Last line read: '[ atomtypes ]'
Invalid order for directive atomtypes

Commands: http://pastebin.com/raw.php?i=FWA2W2Dd

Zip of all files (2.7MB): http://ge.tt/35Gex882/v/0

Thank you!

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