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How can I set ref2015 and ligand.wts(-restore_pre_talaris_2013_behavior )

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How can I set ref2015 and ligand.wts(-restore_pre_talaris_2013_behavior )
#1

Hello, I want to design my protein wit XML script as the paper  Rosetta and the Design of Ligand Binding Sites
 

I want to dock with ligand.wts(-restore_pre_talaris_2013_behavior

and design protein with ref2015.wts.

But the option -restore_pre_talaris_2013_behavior seem to have impact in ref2015.wts.

How can I solve it?

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Sat, 2019-06-08 00:07
asbelx

The pre-talaris13 parameter set and the REF15 parameter set (like vdW radii) are incompatible.  You can't use both within one run of Rosetta.

The only option is to separate your docking step and your design step into different runs of Rosetta.

Sat, 2019-06-08 07:23
smlewis

OK,Thanks very much~

Sat, 2019-06-08 17:03
asbelx