[gmx-users] Could not find force field in current directory

[Valentina Erastova]

Awesome. Thank you very much. 
I will email you a zip.

Kind regards,
Valentina

__________________________
Dr Valentina Erastova

Postdoctoral Research Assistant
Department of Earth Sciences
Durham University

Editor-in-Chief,
Kaleidoscope

+44 786 131 6686

On 23 Jan 2013, at 18:47, Justin Lemkul <jalemkul at vt.edu> wrote:

> 
> 
> On 1/23/13 1:42 PM, Valentina Erastova wrote:
>> Thank you for your reply Justin,
>> 
>> it is 4.5.5 ( i haven't yet got to instal 4.6 yet)
>> i tried it on Mac and Linux.
>> 
>>  Shall I attach the files, may be?
>> 
> 
> The mailing list does not accept attachments.  If you provide a link to where I can download them, or if you send them to me off-list, I will take a look.
> 
> -Justin
> 
>> I have earlier written another forcefield and it worked without problems.
>> 
>> 
>> 
>> 
>> 
>> Kind regards,
>> Valentina
>> 
>> __________________________
>> Dr Valentina Erastova
>> 
>> Postdoctoral Research Assistant
>> Department of Earth Sciences
>> Durham University
>> 
>> Editor-in-Chief,
>> Kaleidoscope
>> 
>> +44 786 131 6686
>> 
>> On 23 Jan 2013, at 18:37, Justin Lemkul <jalemkul at vt.edu> wrote:
>> 
>>> 
>>> 
>>> On 1/23/13 1:22 PM, Valentina Erastova wrote:
>>>> Dear all,
>>>> 
>>>> I am having a bit of problem with pdb2gmx, when using self written force field.
>>>> 
>>>> I have created ClayyFF.ff  containing:
>>>> atomtypes.atp	ffbonded.itp	ffnonbonded.itp	forcefield.doc	forfecield.itp	molecule.rtp
>>>> 
>>>> also I have residuetypes.dat, stored next to the ClayFF.ff directory.
>>>> 
>>>> 
>>>> I run:
>>>> $ pdb2gmx -f ldh21-edit.pdb  -o ldh.gro -p ldh.top -ff ClayFF -ignh
>>>> 
>>>> I get an error:
>>>> 
>>>> Fatal error:
>>>> Could not find force field 'ClayFF' in current directory, install tree or GMXDATA path.
>>>> 
>>>> But the folder ClayFF.ff is in the directory I am running from:
>>>> 
>>>> 
>>>> $ ls
>>>> ClayFF.ff		ldh21-edit.pdb		ldh21.pdb		residuetypes.dat	
>>>> 
>>>> 
>>>> Could you, please, indicate where the problem may be?
>>>> 
>>> 
>>> What version of Gromacs is this?  I cannot reproduce the problem with 4.5.5 or 4.6.
>>> 
>>> -Justin
>>> 
>>> --
>>> ========================================
>>> 
>>> Justin A. Lemkul, Ph.D.
>>> Research Scientist
>>> Department of Biochemistry
>>> Virginia Tech
>>> Blacksburg, VA
>>> jalemkul[at]vt.edu | (540) 231-9080
>>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>> 
>>> ========================================
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>> 
> 
> -- 
> ========================================
> 
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
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