[gmx-users] Error in itp file

[Souvik Dey]

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