[gmx-users] g_rmsf

[simon sham]

Hi,
I am just curious that in the MD community whether there is consensus on how to compare calculated rmsfs and expermental b-factors in x-ray. Should we use average value per residue or one particular atom in a residue for comparsion. Secondly, in NMR, people minimize a number of final calculated structures with energy minimization. Do people do the same thing when they average their structures within a certain time period with g_rmsf or g-covar.

Thanks for your insight.

Simon Sham




      
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