[gmx-users] Syntax error -File dppc.itp line 1

[Justin Lemkul]

On 4/7/15 2:57 PM, Poncho Arvayo Zatarain wrote:
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> Hello,
>   im doing a DPPC simulation and when i use grompp to generate tpr file
> this appears: Fatal error: Syntax error -File dppc.itp, line 1. Last
> line read: '[moleculetype]' Invalid order for directive moleculetype.
> What can i do? My dppc.itp includes
>
> [ moleculetype ]
> ; Name   nrexcl
> DPPC     3
>
> [ atoms ], [ pairs ], [ dihedrals ]
>
> #ifdef POSRES_LIPID
> #include "lipid_posre.itp"
> #endif
>
> And my topology file is:
>
> ; Include chain topologies
> #include "dppc.itp"
> #include "ffG53a6.itp"

You can't declare a [moleculetype] (or any molecule-level directives) before the 
force field.  You have to define the force field before you can use it.

-Justin

> #include "dppc_53a6.itp"
>
> ; Include water topology
> #include "spc.itp"
>
> ; Include ion topologies
> #include "gromos53a6_lipid.ff/ions.itp"
>
> ; System specifications
> [ system ]
> DPPC Bilayer,
>
> [ molecules ]
> ; molecule name nr.
> DPPC 128
> SOL 3655 		 	   		   		 	   		
>

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

==================================================