[gmx-users] Error in itp file

[Mohammad Zahidul Hossain Khan]

write the ligand topology just after the forcefield parameter.

; Include forcefield parameters
#include "amber03.ff/forcefield.itp"

; Include ligand topology
#include "drg.itp"

On Thu, Aug 3, 2017 at 5:53 AM, Souvik Dey <souvik.dey29 at gmail.com> wrote:

> ​Yes, I saw the GROMACS website. But my itp file has [atomtypes] first
> followed by [moleculetypes]. So, I am still not getting what is the error.​
>
> On Thu, Aug 3, 2017 at 2:52 PM, Souvik Dey <souvik.dey29 at gmail.com> wrote:
>
> > Yes, using ACPYPE is pretty simple. They have a web server, where you can
> > upload your PDB or MOL2 file, provide the charge and multiplicity and it
> > gives you the output file.
> >
> > On Wed, Aug 2, 2017 at 7:03 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> >
> >>
> >>
> >> On 8/2/17 12:35 PM, Souvik Dey wrote:
> >>
> >>> Hi,
> >>>
> >>> I just generated an itp file from ACPYPE. However, if I try to add ions
> >>> it
> >>> shows the following error:
> >>>
> >>> Fatal error:
> >>> Syntax error - File FAD.itp, line 3
> >>> Last line read:
> >>> '[ atomtypes ]'
> >>> Invalid order for directive atomtypes
> >>>
> >>>
> >>> Can somebody say how do I fix this?
> >>>
> >>>
> >> This exact situation is described here:
> >>
> >> http://www.gromacs.org/Documentation/Errors#Invalid_order_fo
> >> r_directive_xxx
> >>
> >> -Justin
> >>
> >> --
> >> ==================================================
> >>
> >> 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
> >>
> >> ==================================================
> >>
> >> --
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> >
> >
> >
> > --
> > Souvik Dey
> > Integrated Science Education & Research Centre
> > Visva Bharati University
> > Santiniketan-731235
> > West Bengal
> > 8981736643
> >
>
>
>
> --
> Souvik Dey
> Integrated Science Education & Research Centre
> Visva Bharati University
> Santiniketan-731235
> West Bengal
> 8981736643
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
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-- 


*Mohammad Zahidul Hossain Khan Graduate student**Department of Physics*
*Email: khan5121 at vandals.uidaho.edu <khan5121 at vandals.uidaho.edu>*
* Skype: parash.khan2*
*Cell: +12085967165*