[gmx-users] Re: Nanotubes with Tubegen
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jul 6 20:23:00 CEST 2007
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
> 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
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