Hi Alexey,
Justin found my error - ooops - misspelled one of the filenames.
Thank you for your reply!
Valentina
On 23 Jan 2013, at 19:50, Alexey Shvetsov wrote:
> Hi!
>
> What files do you have in .ff directory?
>
> Do you have files
> ffbonded.itp ffnonbonded.itp forcefield.doc forcefi
Hi!
What files do you have in .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 пользо
Ooops, thank you very much!
Dyslexic people & computers are not a good combination!
Valentina
On 23 Jan 2013, at 19:03, Justin Lemkul wrote:
>
>
> On 1/23/13 1:50 PM, Valentina Erastova wrote:
>> Awesome. Thank you very much.
>> I will email you a zip.
>
> I found the problem:
>
>> at
On 1/23/13 1:50 PM, Valentina Erastova wrote:
Awesome. Thank you very much.
I will email you a zip.
I found the problem:
atomtypes.atp ffbonded.itpffnonbonded.itp forcefield.doc forfecield.itp
molecule.rtp
Your forcefield.itp is spelled wrong. As such, the force field directory
Awesome. Thank you very much.
I will email you a zip.
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 18:47, Justin Lemkul
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 t
Just a follow up.
I have also tried using g_x2top and I am getting the same error.
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
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 Eras
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.itpffnonbonded.itp forcefield.doc forfecield.itp
molecule.rtp
also I have residuetype
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.itpffnonbonded.itp forcefield.doc forfecield.itp
molecule.rtp
also I have residuetypes.dat, stored next to the ClayFF.ff directory.
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