[gmx-users] Could not find force field in current directory
valentina.erastova at durham.ac.uk
Wed Jan 23 19:42:43 CET 2013
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.
Dr Valentina Erastova
Postdoctoral Research Assistant
Department of Earth Sciences
+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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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