<ROSETTASCRIPTS><SCOREFXNS><ScoreFunctionname="molmech"weights="mm_std_fa_elec_dslf_fa13"/># 定义Rosetta内置的分子力学打分函数<ScoreFunctionname="r15_cart"weights="ref2015"><Reweightscoretype="pro_close"weight="0.0"/><Reweightscoretype="cart_bonded"weight="0.625"/></ScoreFunction># 定...
<ROSETTASCRIPTS><SCOREFXNS><ScoreFunctionname="ref15sfxn"weights="ref2015.wts"/># 定义打分函数</SCOREFXNS><RESIDUE_SELECTORS></RESIDUE_SELECTORS><TASKOPERATIONS></TASKOPERATIONS><FILTERS></FILTERS><MOVERS><MinMovername="minimize1"bb="false"chi="true"jump="ALL"tolerance="0.0000001"type="df...
<ROSETTASCRIPTS><SCOREFXNS><ScoreFunctionname="ligand_soft_rep"weights="ligand_soft_rep.wts"/><ScoreFunctionname="hard_rep"weights="ligandprime.wts"/></SCOREFXNS><TASKOPERATIONS><DetectProteinLigandInterfacename="design_interface"cut1="6.0"cut2="8.0"cut3="10.0"cut4="12.0"design="1"resfile=...
<SCOREFXNS><ScoreFunction name=“ref2015” weights=“ref2015.wts”/><ScoreFunction name=“ref2015_soft” weights=“ref2015_soft.wts”><Reweight scoretype=“atom_pair_constraint” weight=“1.0”/></ScoreFunction></SCOREFXNS> Predefined Scorefunctions talaris2014: 默认使用的全原子打分函数 talaris...
<ROSETTASCRIPTS><TASKOPERATIONS></TASKOPERATIONS><SCOREFXNS><ScoreFunction name="tala"weights="talaris2013"symmetric="0"/></SCOREFXNS><FILTERS></FILTERS><MOVERS><PeptideStubMover name="pep_stub"reset="1"><Append resname="CYD"/><Append resname="ALA"/><Append resname="ALA"/><Append resna...
</SCOREFXNS> <LIGAND_AREAS> <docking_sidechain_X chain="X" cutoff="6.0" add_nbr_radius="true" all_atom_mode="true" minimize_ligand="10"/> <final_sidechain_X chain="X" cutoff="6.0" add_nbr_radius="true" all_atom_mode="true"/> <final_backbone_X chain="X" cutoff="7.0" add_nb...
</SCOREFXNS> <LIGAND_AREAS> <docking_sidechain_X chain="X"cutoff="6.0"add_nbr_radius="true"all_atom_mode="true"minimize_ligand="10"/> <final_sidechain_X chain="X"cutoff="6.0"add_nbr_radius="true"all_atom_mode="true"/> <final_backbone_X chain="X"cutoff="7.0"add_nbr_radius="fal...
</SCOREFXNS> <LIGAND_AREAS> <docking_sidechain_X chain="X" cutoff="6.0" add_nbr_radius="true" all_atom_mode="true" minimize_ligand="10"/> <final_sidechain_X chain="X" cutoff="6.0" add_nbr_radius="true" all_atom_mode="true"/> <final_backbone_X chain="X" cutoff="7.0" ...
<SCOREFXNS> </SCOREFXNS> <SCOREFXNS/> 上面的两种方式是等价的 RosettaScripts 的举例 <ROSETTASCRIPTS> <SCOREFXNS> </SCOREFXNS> <RESIDUE_SELECTORS> <CDR name="L1" cdrs="L1"/> </RESIDUE_SELECTORS> <MOVE_MAP_FACTORIES> <MoveMapFactory name="movemap_L1" bb="0" chi="0"> <Backbone res...
-score:weights:指定能量权重文件(如ref15或talaris2014等)。 -relax:default_repeats:指定 FastRelax 的重复次数。 除此之外还可以使用xml文件进行Relax: <ROSETTASCRIPTS><SCOREFXNS><ScoreFunctionname="ref15"weights="beta_nov16.wts"/></SCOREFXNS><TASKOPERATIONS><InitializeFromCommandlinename="init"/></...