[gmx-users] Re: Where can I find structure files of water and CNT?

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 17 12:12:43 CEST 2008

Please keep all correspondence on the gmx-users listserv; that way everything
that is said can be archived for everyone's future use.  I personally have
never worked with CNT, but I know it is frequently discussed across the list
and I have seen the link to the web server.  That's a good indication that if
you do a simple search of the list archive (i.e., for "CNT"), you should come
across the information you need.  If you read the reply you got from Chris
Stiles, the link he provides contains the link to the web server to which I

If you still cannot find the structure file for a box of water, I suggest you
explore the directory structure of your Gromacs installation, and refer to the
manual for the organization of such files.


Quoting Hero <cjt0610 at yahoo.com>:

> Dear Justin,
> Thank you very muc hfor your reply!
> But I still can not find them. Could you please be more specific?
> Kind regards,
> Hero
> Quoting Hero <cjt0610 at yahoo.com>:
> > Hello, I am a new user of Gromacs and want to simulate water
> > transport through Carbon nanotubes.
> >
> > Where can I find structure files of water and CNT?
> I believe there is an online server for generating CNT structures; check the
> list archives thoroughly and you will find it.  Water is in $GMXLIB/top.
> -Justin
> Be a better friend, newshound, and
> know-it-all with Yahoo! Mobile.  Try it now.
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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