Hi,
I used a derivative of sa.py (attached) to do torsion angle and Cartesian minimization of a spin labeled protein, the minimizations included some NOE and planeDist restraints. The noe energy, noe rms, and planeDist energies were decreased by the minimization but the planeDist rms was increased. How could the planeDist energy decrease and the planeDist rms increase? The minimization script is attached. Thanks, Jeff Before energy minizimation REMARK summary noe 1869.23 2.631 5 REMARK summary planeDist 5554.46 3.122 14 REMARK ------------------------------------------------------------ REMARK NOE terms REMARK NOE RMS Devia Viols REMARK NOE all 2.631 0.000 5 REMARK ------------------------------------------------------------ REMARK PlaneDist terms REMARK PlaneDist RMS Viols REMARK PlaneDist plane1 3.950 7 REMARK PlaneDist plane2 2.115 7 After energy minimization REMARK summary noe 157.93 1.873 5 REMARK summary planeDist 66.64 5.922 14 REMARK ------------------------------------------------------------ REMARK NOE terms REMARK NOE RMS Devia Viols REMARK NOE all 1.873 0.000 5 REMARK ------------------------------------------------------------ REMARK PlaneDist terms REMARK PlaneDist RMS Viols REMARK PlaneDist plane1 7.281 8 REMARK PlaneDist plane2 4.351 6
min1.py
Description: Binary data
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