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

[Alexey Shvetsov]

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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