[RMCProfile-users] NEW RMCProfile 6.7 released!

wojciech.slawinski at stfc.ac.uk wojciech.slawinski at stfc.ac.uk
Mon Sep 11 10:29:18 BST 2017

Dear Dale,
The Reversed Monte Carlo algorithm is the following:
1. A move which improves the overall agreement factor is always accepted and there is no need/way to control it.
2. Once a move is worsening the overall agreement factor it can also be accepted but it depends on the probability defined as exp(-deltaE/kT) where deltaE is the difference in the agreement factor. This can be changed by changing WEIGHT factor for each dataset in RMCProfile refinement.
Good luck,
Wojciech Slawinski
RMCProfile developer
ISIS neutron and muon source

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at shadow.nd.rl.ac.uk] On Behalf Of Igram, Dale
Sent: 11 September 2017 01:30
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] NEW RMCProfile 6.7 released!
Importance: High

Dear rmcprofile developers,

Thank you for informing us about the new 6.7 version.  It looks like it has some very useful features and

capabilities.  I look forward to using it.

However, I am still learning RMCProfile in general, and have a basic question to ask. Is there a way to control

the number of RMC accepted steps in RMCProfile?

Thank you for your time and cooperation.

Dale Igram

From: rmcprofile-users <rmcprofile-users-bounces at rmcprofile.org> on behalf of eindrea at itim-cj.ro <eindrea at itim-cj.ro>
Sent: Thursday, August 3, 2017 10:42:11 AM
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] NEW RMCProfile 6.7 released!

> Dear RMCProfile Users:
> RMCProfile version 6.7 is now available to download at 
> http://www.rmcprofile.org/Downloads.
> This version incorporates bug fixes and a significant number of new 
> features that will hopefully prove useful, including the eagerly 
> awaited multiple swapping, and a more robust treatment of X-ray PDF data!
> Below you will find a summary of the new features (apologies to my 
> fellow developers if I've missed anything). We've tried very hard to 
> make sure they are all documented in the manual, so please check there 
> for details in the first instance. We may well have missed some things 
> so as always, please ask questions and report any issues here on the mailing list.
> With best wishes from the developers of this version,
> Helen Playford
> Matt Tucker
> Wojtek Slawinski
> Yuanpeng Zhang
> Marshall McDonnell
> -----------------------------
> Multiple swapping: The keyword SWAP_MULTI has been introduced and 
> allows the user to define multiple pairs of atoms to swap.
> X-ray real-space data: The keyword XRAY_REAL_SPACE_DATA has been 
> introduced. This provides a more correct calculation of the X-ray PDF.
> This feature should be considered in "beta" form, so please do 
> experiment with it and let us know how you get on! The program can now 
> calculate X-ray scattering factors internally using the 11-coefficient 
> method of Waasmaier and Kirfel. To retain backwards-compatibility, if 
> a .xray file is present the program will use the older 9-coefficients 
> model for the form-factors.
> Bragg scattering lengths: Users can now define arbitrary scattering 
> lengths with the subordinate keyword SCATTERING_LENGTH in the Bragg 
> data block. This is useful when using the "grey atom" approach and 
> should be used in conjunction with matching NEUTRON_COEFFICIENTS.
> Extend fitting range for NEUTRON_REAL_SPACE_DATA: The subordinate 
> keyword END_POINT can now accept 4 integers, which will allow the 
> program to extend the fitted r-range gradually over time, often 
> allowing for a better overall fit than when starting with a wide r-range.
> Resolution correction: A very simple resolution correction can now be 
> performed on neutron and X-ray PDFs using the subordinate keyword 
> RESOLUTION_CORRECTION. This has the form of an exponential function 
> and goes some way towards correcting for the dampening effect of 
> instrument resolution on the PDF.
> EXAFS: There is now a full tutorial for this functionality in the 
> tutorials document.
> data2config: The latest version should now be more robust when reading 
> files in the .cif format. Should automatically handle structures with 
> mixed occupancy on the same crystallographic site (if input is .cif or 
> .tbl). The flag -Uiso or -Biso can be used to introduce atom 
> displacements in accordance with a Gaussian distribution (similar to 
> the program gaussdist).
> Analysis programs: Most of these programs can now accept both .cfg and 
> .rmc6f files as input (notably rmc_to_atomeye) which should make 
> switching to the newer format easier! The program gpar_to_tot_gen can 
> now read in the .csv file containing the partial PDFs. There is a new 
> program called rmc_to_discus which will convert an RMCProfile 
> configuration into a format readable by DISCUS.
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Dear Sirs,
My name is Emil Indrea and I worked as Senior Researcher at the Research Institute INCDTIM Cluj-Napoca , Romania ( now retired) in the department of Materials Science. I already used the RMCProfile program and I was very satisfied how it works. I want to try the new version of the program RMCProfile (  version 6.7 for Windows). Unfortunately when I trayed  to download the program from your site  I encountered  an internal error of the system . I am on Your  RMCProfile-users list  under the name Emil Indrea , e-mail  eindrea at itim-cj.ro and I used the password  alin20SO.
Please be so kind to help me to download  the program RMCProfile , version
6.7 , for Windows system.
Yours sincerely , Dr. Emil Indrea

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