[RMCProfile-users] Problem rmc convert Cartesian coordinates into fractional

[GHULAM ABBAS]

Dear User,

I want to generate three fold geometry of amorphous graphane after rmc
refinement. I have reference radial distribution function of amorphous
graphane that calculated in Cartesian coordinates. Second I have a idea to
convert fractional coordinates back into Cartesian coordinates.If I have
BCC structure in fractional coordinates  and convert into Cartesian by
multiply just it's lattice vector. But in my case lattice vector a , b are
same but c is a different so how to convert into Cartesian coordinates.
Kindly guide me. Here, I have attached my input file, configuration and
reference radial distribution function. Thanks in advance

Regards,
Abbas

On Fri, Apr 1, 2016 at 1:27 PM, <helen.playford at stfc.ac.uk> wrote:

> Dear Abbas,
>
> You are quite right - RMCProfile works with fractional coordinates only.
> It should be easy to convert back to Cartesian coordinates at the end of a
> refinement. Could you explain a bit about why you want to work in Cartesian
> coordinates?
>
> Best wishes,
> Helen
>
> -----Original Message-----
> From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org]
> On Behalf Of GHULAM ABBAS
> Sent: 30 March 2016 14:17
> To: rmcprofile-users at rmcprofile.org
> Subject: [RMCProfile-users] Problem rmc convert Cartesian coordinates into
> fractional
>
> Dear User,
>
> I observed the RMCprofile convert Cartesian coordinates into fractional
> coordinates. How  I apply constraint coordinates remain Cartesian? Thanks
> in advance.
>
> Regards,
> Abbas
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160330/698c676a/attachment.html
> >
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: rmcc128.dat
> Type: application/x-ns-proxy-autoconfig
> Size: 791 bytes
> Desc: not available
> URL: <
> http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160330/698c676a/attachment.bin
> >
> _______________________________________________
> rmcprofile-users mailing list
> rmcprofile-users at rmcprofile.org
> http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
>
> _______________________________________________
> rmcprofile-users mailing list
> rmcprofile-users at rmcprofile.org
> http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160401/aa3ea312/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: C128-gr.dat
Type: application/x-ns-proxy-autoconfig
Size: 4498 bytes
Desc: not available
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160401/aa3ea312/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rmcc128.dat
Type: application/x-ns-proxy-autoconfig
Size: 798 bytes
Desc: not available
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160401/aa3ea312/attachment-0001.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rmcc128.rmc6f
Type: application/octet-stream
Size: 9145 bytes
Desc: not available
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20160401/aa3ea312/attachment.obj>