[RMCProfile-users] Several doubts using RMCProfile

[HUGO LOPEZ-MARTINEZ]

Hello all, 

I am using RMCProfile to disorder an hydromagnesite crystalline structure, running the program without any data file. I would like to know if is there any way to make the program write also the S(Q) in the file ".out" in addition to the partials g(r). 

Also, I have configured the section POTENTIALS of the file ".dat" as follows: 

POTENTIALS :: 
> STRETCH :: C O 4.0 eV 1.29 Ang 
> STRETCH_SEARCH :: 10% 
> ANGLE :: C O O 4.0 eV 120.0 deg 1.29 1.29 Ang 
> ANGLE_SEARCH :: 20 deg 
> TEMPERATURE :: 295 K 

Does the restriction to stretch the distance with a margin of a 10% affects also to the distances introduced in the ANGLE configuration? In other words: is RMCProfile going to apply the angle restraint if the C-O distance is, for example, 1.30Ang instead of 1.29Ang? 

Thanks in advance, 
Hugo. 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20150204/d7e748db/attachment.html>