[gmx-users] Re: Nanotubes with Tubegen

[David van der Spoel]

Christopher Stiles wrote:
> RE: gmx-users Digest, Vol 39, Issue 25, 4
> 
> It wasn't apparent to me that it was so simple, I copied the ffgmx.n2t file
> from the GMXLIB to my working dir and renamed it to ffG43b1.n2t and it
> worked just fine with x2top. One catch though
> 
> When I use x2top with the following command:
> 
> x2top -f testH.pdb -o testH.top -r testH.rtp
> 
> it does not create the testH.rtp file, but does properly make the testH.top
> file.
> 
> So my question is there a trick or does it go some where else or maybe it
> just will not do it for my SWCNT
> 
> Also I have searched the archives and found this problem popped up many
> other times bit no solution is given that I can locate.

you can try either -r or -o but you don't need the rtp anyway. note that 
you can use the pbc flag to get an infinite CNT.

-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se