[gmx-users] "invalid order for directive atomtypes", but only one ligand
jalemkul at vt.edu
Thu Jan 8 13:52:41 CET 2015
On 1/7/15 4:19 PM, Jonathan Saboury wrote:
> 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
You haven't provided system.top, which is where the problem would become
evident. There's nothing wrong with biotin_GMX.itp itself, but however it is
being #included in system.top must be wrong. A ligand that introduces new
[atomtypes] must be #included after the parent force field, and prior to any
[moleculetype] definition. Force field-level directives must all appear before
any molecule-level directives.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users