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

[Valentina Erastova]

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
> 
> -- 
> ========================================
> 
> 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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