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

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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 — Reply to this email directly, view it on GitHub <#11>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACNOERV2R5BPCFZQORW6ZVTXTHTPRANCNFSM6AAAAAA3AXVY2Q>. You are receiving this because you are subscribed to this thread.

[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

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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 — Reply to this email directly, view it on GitHub <#11 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ACNOERTDIXW3LUTWOJ6T2PDXTH24XANCNFSM6AAAAAA3AXVY2Q>. You are receiving this because you commented.