Scientist4ever
Active Member
السلام عليكم ورحمة الله وبركاته
Nanotube wrapping
nice program
this is a very nice program that illustrates nanotubes
with your desired parameters.
(the program is called (wrapping"..
with your desired parameters.
(the program is called (wrapping"..
it was found in this website
and to make it easier to reach I coppied the program's page here, because it didn't have a special link.
to be honest, this website was recommended to me
by my supervisor
The PAGE
With our program you can make Cartesian coordinates of nanotubes with
specified (n, m) chirality.
The unitcell length or arbitrary length can be chosed.
Molecular viewer is also included.
The wrapping process of a graphitic sheet to a nanotube can be animated.
specified (n, m) chirality.
The unitcell length or arbitrary length can be chosed.
Molecular viewer is also included.
The wrapping process of a graphitic sheet to a nanotube can be animated.
Download the following file
(10,5) Nanotube
tube length is 2xunitcell,
[nseps]=10
tube length is 2xunitcell,
[nseps]=10
Quick Usage
After downloading wrapping.zip, melt it to a folder.
It is ready to use. No installations are necessary.
Run wrapping.exe. Specify chiral index
(n, m),
bond length a, tube length, and boundary length.
The boundary length is only for the visualization purpose: Specify a larger value or the same value as tube length.
Hitting [unitcell] button, the tube length and boundary length are set as the unitcell length for your
(n, m).
It is ready to use. No installations are necessary.
Run wrapping.exe. Specify chiral index
(n, m),
bond length a, tube length, and boundary length.
The boundary length is only for the visualization purpose: Specify a larger value or the same value as tube length.
Hitting [unitcell] button, the tube length and boundary length are set as the unitcell length for your
(n, m).
IMPORTANT NOTE
for user of European version of Windows
for user of European version of Windows
In the input line for the bond distance you just have to change the "dot" to a "comma", if one is using the European windows version.!
Thanks to Prof. Dr. K.-P. Dinse for the advice
Thanks to Prof. Dr. K.-P. Dinse for the advice
- Other parameters of wrapping.exe
- (Usually not necessary to change)
- Numbers for [initial matrix preparation] specify the internally used initial matrix size. Usually, default values are
large enough. When using large n or m, you may find lacking of nanotube atoms. Then, modify these numbers to larger
-
value.
The value of [Mag] is the magnification factor for display window of the program. This display is prepared for the
understandings of the calculation process only. So, [Mag] value have no effect on the result files.
By removing the check in [Periodic and only final shape], intermediate data of wrapping process are recorded.
By using this the animation can be easily generated.
[nsteps]
-
- is the number of steps of the wrapping process.
5.Then, push [Make pos.dat] button.
After answering OK to 2 boxes, a ascii data file named
"swnt_pos.dat" is made in the same folder as the program. Here, ignoring 7 header lines,
"swnt_pos.dat" describes x, y, z Cartesian coordinates with Angstrom units.
6.Then, Push [Make pv file] button.
A command line program below is processed.
>hpvc.exe swnt_pos.dat swnt_pos.pv
The ascii file swnt_pos.dat is converted to a binary file swnt_pos.pv for the
following visualization program.
Depending on your operating system, this process may not be done. Then,
just use the DOS prompt, change to the directly and type the command.
>hpvc.exe swnt_pos.dat swnt_pos.pv
7.Then, Push [pvwin] button.
A command line program below is processed.
>pvwin.exe swnt_pos.pv
Now, you can manipulate the visulalization program.
It is also possible to drag&drop "swnt_pos.pv" file to " pvwin.exe" program.
8.See menus of pvwin.exe for enlargement, rotaion, animation, Bitmap output,
windows metafile output and more.
"pvwin.exe" is a subset of general visualization program for molecular dynamics resutls.
See more details for our homepage.
It is quite powerful program and most of animations in our animation gallery were produced from this
>hpvc.exe swnt_pos.dat swnt_pos.pv
The ascii file swnt_pos.dat is converted to a binary file swnt_pos.pv for the
following visualization program.
Depending on your operating system, this process may not be done. Then,
just use the DOS prompt, change to the directly and type the command.
>hpvc.exe swnt_pos.dat swnt_pos.pv
7.Then, Push [pvwin] button.
A command line program below is processed.
>pvwin.exe swnt_pos.pv
Now, you can manipulate the visulalization program.
It is also possible to drag&drop "swnt_pos.pv" file to " pvwin.exe" program.
8.See menus of pvwin.exe for enlargement, rotaion, animation, Bitmap output,
windows metafile output and more.
"pvwin.exe" is a subset of general visualization program for molecular dynamics resutls.
See more details for our homepage.
It is quite powerful program and most of animations in our animation gallery were produced from this
program.
