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Energy updates in Rosetta 3.3

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Energy updates in Rosetta 3.3

Trying something like the following in C++ Rosetta 3.3:

P = new core::pose::Pose();
Q = new core::pose::Pose();

scoreFxn(P); //-501.22
scoreFxn(Q); //-528.17

for(size_t k=1; k<=P.n_residue(); k++)

  • P.set_phi(k,Q.phi(k));
  • P.set_psi(k,Q.psi(k));
  • P.set_omega(k,;

scoreFxn(P); //3826.51

I realize that I could be setting conformations, poses, etc, directly, but more generally I'm wondering what needs to be updated to get correct scoring in such cases?
use_nblist is false...


Post Situation: 
Tue, 2011-10-11 09:58

You should not need to update anything manually. Are the input poses identical in their residue sequence, bond lengths, and bond angles? What scorefunction terms are active?

Wed, 2011-10-12 06:57

That was it, bond angles/lengths were the problem. Thanks!

Thu, 2011-10-13 09:34