[RMCProfile-users] Fitting Structure Factor and Bond Angles

Pandey, Anup ap439111 at ohio.edu
Thu Jul 17 19:58:55 BST 2014

Dear RMCProfile Users,

I am a first time user and have couple of questions on using RMCProfile. I want to fit experimental Structure factor(SF) and fix bond angle as a constraint in a system. I have created an input file that runs quite well for fitting the SF but I could not find any direct FLAG to constrain the bond angle.

Secondly, I am wondering how long should we RUN the program or how many steps should we run before it converges to the experimental data. The time tag is in minutes and that is what confuses me. Is there a way to fix a convergence factor so that the program stops on its own once the required convergence is reached.

Any help will be highly appreciated.

Thanks !!!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20140717/906c2c14/attachment.html>

More information about the rmcprofile-users mailing list