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

[Valentina Erastova]

Hi Alexey,

Justin found my error - ooops - misspelled one of the filenames.

Thank you for your reply!

Valentina


On 23 Jan 2013, at 19:50, Alexey Shvetsov wrote:

> Hi!
> 
> What files do you have in <ffname>.ff directory?
> 
> Do you have files 
> ffbonded.itp  ffnonbonded.itp  forcefield.doc  forcefield.itp
> 
> Forcefield doc should have ff description like
> AMBER99SB-ILDN force field (Lindorff-Larsen et al., Proteins 78, 1950-58, 2010)
> 
> 
> В письме от 23 января 2013 18:42:43 пользователь Valentina Erastova написал:
>> 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?
>> 
>> 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
> -- 
> Best Regards,
> Alexey 'Alexxy' Shvetsov
> Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, 
> Gatchina, Russia
> Department of Molecular and Radiation Biophysics
> Gentoo Team Ru
> Gentoo Linux Dev
> mailto:alexxyum at gmail.com
> mailto:alexxy at gentoo.org
> mailto:alexxy at omrb.pnpi.spb.ru-- 
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