On 1/23/13 1:42 PM, Valentina Erastova wrote:
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?
The mailing list does not accept attachments. If you provide a link to where I
can download them, or if you send them to me off-list, I will take a look.
-Justin
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 <jalem...@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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========================================
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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