FastRelax 可以只优化局部的侧链么

[WindCanDie]

复合物的时候FastRelax 可以只优化其中一条的侧链么

[guyujun]

可以，把movemap设置一下就行

2023年8月2日 13:54，langjingxiang @.***> 写道：

复合物的时候FastRelax 可以只优化其中一条的侧链么

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[WindCanDie]

fastrelax = FastRelax()
mmap = pyrosetta.rosetta.core.kinematics.MoveMap()
mutation_position = 180
mmap.set_jump(True)
for i in range(10):
    mmap.set_bb_true_range(mutation_position, mutation_position + 10)
    mmap.set_chi_true_range(mutation_position, mutation_position + 10)
fastrelax.set_scorefxn(scorefxn)
fastrelax.set_movemap(mmap)
fastrelax.max_iter(3)
fastrelax.apply(pose)

这样子写是不是就可以了

[guyujun]

可以的

2023年8月2日 14:57，langjingxiang @.***> 写道：

fastrelax = FastRelax() mmap = pyrosetta.rosetta.core.kinematics.MoveMap() mutation_position = 180 mmap.set_jump(True) for i in range(10): mmap.set_bb_true_range(mutation_position, mutation_position + 10) mmap.set_chi_true_range(mutation_position, mutation_position + 10) fastrelax.set_scorefxn(scorefxn) fastrelax.set_movemap(mmap) fastrelax.max_iter(3) fastrelax.apply(pose) 这样子写是不是就可以了

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