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General discussions (Q&As) / Different shear etc. 3 DNA and Curves+

« on: September 11, 2019, 08:58:09 am »

I have the following question. I calculated the shear, buckle etc. for a DNA helix ( PDB 355d.pdb  same as the one in "Building a bridge between Curves+ and 3DNA") with 3DNA and with Curves+. I would have expected to get identical values for the shear, buckle roll etc. with both programs. However, that is not the case. e.g. shear for the first base pair using 3DNA is  0.28 and using Curves+ is 0.13, propeller -17.31 resp. -18.5

Why is there such a difference? Is there a different convention/parameters for the calculation in 3DNA compared to Curves+?

I produced the input for curves using  find_pair -c+ and I'm attaching all relevant files.