[gmx-users] Error in itp file
souvik.dey29 at gmail.com
Thu Aug 3 14:54:18 CEST 2017
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:
>>> I just generated an itp file from ACPYPE. However, if I try to add ions
>>> 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:
>> 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
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> Souvik Dey
> Integrated Science Education & Research Centre
> Visva Bharati University
> West Bengal
Integrated Science Education & Research Centre
Visva Bharati University
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