[gmx-users] Error in itp file

[Mohammad Zahidul Hossain Khan]

Can you give web server link? I have tried but didn't find.

On Aug 3, 2017 5:53 AM, "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_
> > for_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
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