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

[Justin Lemkul]

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

========================================