[gmx-users] Carbon Nanotube Simulations
tom.weingarten at gmail.com
Tue Mar 27 18:38:34 CEST 2007
Actually, I believe that only one force field (ffgmx) currently has an
n2t file, at least as recently as 3.3.1. I would try running a find or
locate command to see if you even have the n2t files to begin with. I also
believe I read earlier on the mailing list that the CVS branch has some
improvements to the x2top program which may be helpful. If not you may need
to make one for your molecule.
On 3/26/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> George Abadir wrote:
> > Hi,
> > I am using Tubegen to generate a PDB file for carbon nanotubes. When
> > I use the "x2top" command I get an error :"Library file ffG43a1.n2t not
> > found in current dir nor in default directories". The same error is
> > repeated with every other force field. Where can I find this file or how
> > can I get around this problem? Your help is much appreciated.
> I think this means you haven't set up your environment. In the gromacs
> binary directory there's a file GMXRC that you need to "source" to set
> up various variables to help gromacs find things.
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