[gmx-users] Analysis of CNT in water solution

[Christopher Stiles]

I am trying to look at the # of water molecules within the CNT as a function
of time and I was wondering if there was another app like Trjorder that
maybe instead of using a group of molecules as the reference you could use
coordinates i.e. the axis of the CNT, or if there is a better way to go
about this?

 

Information on the setup; it is a 2.81700   2.81700   3.35410 box with a ( 6
, 6 ) CNT (centered in the box) and 811 spc216 molecules and it is at 300k
and run for 200ps.

 

Thank you for help,

~Christopher Stiles

College of Nanoscale Science and Engineering (CNSE)

State University of New York, Albany, New York 12203, USA

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070805/4842f25b/attachment.html>