[RMCProfile-users] Creating Large Box (10,000+ atoms) Models

Surta, Wesley surtat at oregonstate.edu
Mon Mar 28 17:45:44 BST 2016

Hi All,

I am trying to use RMCProfile to fit large molecular dynamics models of
amorphous carbon to neutron PDF data. I can work with models up to 10,000
atoms no problem, but when i get larger than that data2config
systematically changes the X position of some of the atoms to 0 in the
rmc6f file. I cannot find any documentation of the maximum size of
RMCProfile or data2config, but i was under the impression that the limit
was much larger than 10,000 atoms. Does anyone have experience with this
problem and know how to work around it? I have attached as CIF file and the
rmc6f file as an example of my problem.


T. Wesley Surta
Graduate Student
Dolgos Group <http://dolgosgroup.chem.oregonstate.edu/>
Department of Chemistry
Oregon State University
surtat at onid.orst.edu <surtat at onid.orst.edu>
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