You are here

score is 0 in the output? - RosettaScripts

1 post / 0 new
score is 0 in the output? - RosettaScripts
#1

Hello,

The following is my .xml script:

<ROSETTASCRIPTS>
 
 <TASKOPERATIONS> You can control which parts you want to change from here
     
    <ProteinInterfaceDesign name="pido" repack_chain1="1" repack_chain2="1" design_chain1="0" design_chain2="1" interface_distance_cutoff="7"/> task operation that designates which residues are designable and repackable at the interface
 </TASKOPERATIONS>

 <RESIDUE_SELECTORS>
    <Chain name="chB" chains="B"/>
 </RESIDUE_SELECTORS>

 <SIMPLE_METRICS>
    InteractionEnergyMetric name="interface_energy" scoretypes_only="talaris2014"	 
    <RMSDMetric name="rmsd" rmsd_type="rmsd_protein_bb_heavy" residue_selector="chB" use_native="true"/>
    <TotalEnergyMetric name="total" residue_selector="chB" scoretype="total_score" scorefxn="talaris2014"/>
    <TimingProfileMetric name="clock"/>
 </SIMPLE_METRICS>

 <MOVERS>
    <MutateResidue name="D63A" target="63A" new_res="ALA"/>
    <MutateResidue name="E64A" target="64A" new_res="ALA"/>
    <MutateResidue name="E67A" target="67A" new_res="ALA"/>
 
    <RepackMinimize name="des1" scorefxn_repack="soft_rep" scorefxn_minimize="soft_rep" minimize_bb_ch1="0" minimize_bb_ch2="1" minimize_rb="0" task_operations="pido"/> This works
    <RepackMinimize name="des2" scorefxn_repack="talaris2014" scorefxn_minimize="talaris2014" minimize_bb_ch1="0" minimize_bb_ch2="1" minimize_rb="0" task_operations="pido"/> This works
    <RunSimpleMetrics name="metric1" metrics="clock,rmsd,total" prefix="m1_"/>
    <RunSimpleMetrics name="metric2" metrics="clock,rmsd,total" prefix="m2_"/>
     <ParsedProtocol name="design">

      <Add mover_name="des1"/>
      <Add mover_name="des2"/>
    </ParsedProtocol>
    <GenericMonteCarlo name="iterate" scorefxn_name="talaris2014" mover_name="design" trials="3"/> Iterate through design to find best solution. change trial numbers to higher for real application.
 </MOVERS>
  
 <PROTOCOLS>
    <Add mover="D63A"/>
    <Add mover="E64A"/>
    <Add mover="E67A"/>
    <Add mover="metric1"/>
    <Add mover="iterate"/>
    <Add mover="metric2"/>
 </PROTOCOLS>
</ROSETTASCRIPTS>

 

When I examine the score.sc output file, it looks like this:

SCORE:     score        rms     maxsub       time        description
SCORE:     0.000      0.710    441.000    830.000 200ns1-101_AB_0001
SCORE:     0.000      0.709    441.000    763.000 200ns1-101_AB_0002

 

and the scores at the end of the PDB files look like this:

TER                                                                             
maxsub 441
rms 0.71
score 0
silent_score 0
time 830

 

Why am I getting scores of zero?

To my understanding, the RunSimpleMetric movers should be scoring the pose at the point where I call them in the protocol for TotalEnergyMetric, RMSDMetric, and TimingProfileMetric. 

My intention there was to see the energy before and after the "iterate" mover (I realize there's a way to calculate the delta energy directly, but I was trying to see how the RunSimpleMetrics movers work). Is that not how I'm supposed to do it?

Category: 
Post Situation: 
Thu, 2020-03-05 09:33
chrisHKL