[gmx-users] Could not find force field in current directory
alexxy at omrb.pnpi.spb.ru
Wed Jan 23 20:50:43 CET 2013
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,
> Dr Valentina Erastova
> Postdoctoral Research Assistant
> Department of Earth Sciences
> Durham University
> +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
> >> 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
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
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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