Script running, but returns no results
Hi,
I wrote a simple script to calculate the free energy. The PyRosetta was successfully initiated, but returned me nothing.
This is my script:
import rosetta
rosetta.init()
import sys
def deltaG(interface):
comp = rosetta.pose_from_pdb(interface)
f = rosetta.ScoreFunction()
f.set_weight(fa_atr,0.59)
f.set_weight(fa_rep,0.05)
f.set_weight(hbond_bb_sc,1)
f.set_weight(hbond_sc,1)
f.set_weight(fa_sol,0.37)
f.set_weight(p_aa_pp,0.29)
f.set_weight(ref,0.48)
print "delta G:", f(comp)
print f.show(comp)
def main():
interface = sys.argv[1]
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