VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue Dec 03 2019 - 11:12:45 CST

Hi Paula,

Are they using the same density maps in the comparisons? It could well be that different maps are being computed between the two programs, or that they use different methods for interpolating the density between points. I don't know enough about how Phenix is coded to provide more useful details than that. :(

-Josh

On 2019-12-03 08:36:48-07:00 owner-vmd-l_at_ks.uiuc.edu wrote:

Hi!

I estimated the cross correlation with both voltool/volutil and Phenix and I get the different values (0,75 and 0,85).

I would like to understand what is the difference in terms of calculations and why do they differ so much, as I checked the formulations in both cases. It seems they use the same formulation.

Does anyone have perhaps more information about it?

Thank you
Paula