23 Apr
2010
23 Apr
'10
7:50 a.m.
Hi, I encountered a strange behavior, I dont understand yet. First, I replaced Modeller generated phi/psi dihedral constraints (group 25, physical.phi_psi_dihedral) in the rsr-file. In the corresponding cuser_form.c file, I get the phi and psi angle like this (in myform_eval): float phi = feat[0]; float psi = feat[1]; printf("phi=%f, psi=%f\n", phi, psi);
Then Modeller is called.
When comparing the printed phi/psi angles, I expected the very first ones (i.e. the first ones printed into the log-file, right at the start of optimization) to be the same as the phi/psi angles extracted from the *.ini file, because this is the starting point. But this isnt at all what I see.
I hope, my description was clear enough Armin Meier