是的,要包含该语句。以下是一个简单的默认relax脚本示例:

<ROSETTASCRIPTS>
    <SCOREFXNS>
        <ScoreFunction name="scorefxn" />
    </SCOREFXNS>
    <RESIDUE_SELECTORS>
        <All name="all" />
    </RESIDUE_SELECTORS>
    <TASKOPERATIONS>
        <ResidueTypeSetSelector name="no_proline" >
            <ResidueTypes>
                <ResidueType name="ALA" />
                <ResidueType name="ARG" />
                <ResidueType name="ASN" />
                <ResidueType name="ASP" />
                <ResidueType name="CYS" />
                <ResidueType name="GLN" />
                <ResidueType name="GLU" />
                <ResidueType name="GLY" />
                <ResidueType name="HIS" />
                <ResidueType name="ILE" />
                <ResidueType name="LEU" />
                <ResidueType name="LYS" />
                <ResidueType name="MET" />
                <ResidueType name="PHE" />
                <ResidueType name="SER" />
                <ResidueType name="THR" />
                <ResidueType name="TRP" />
                <ResidueType name="TYR" />
                <ResidueType name="VAL" />
            </ResidueTypes>
        </ResidueTypeSetSelector>
        <OperateOnResidueSubset name="no_proline_task" selector="no_proline">
            <PreventRepackingRLT />
            <PreventDesign />
        </OperateOnResidueSubset>
    </TASKOPERATIONS>
    <FILTERS>
        <RMSD name="rmsd" reference_name="native" />
    </FILTERS>
    <MOVERS>
        <FastRelax name="relax" scorefxn="scorefxn" task_operations="no_proline_task" />
    </MOVERS>
    <PROTOCOLS>
        <Add mover_name="relax" />
        <Add filter_name="rmsd" />
    </PROTOCOLS>
</ROSETTASCRIPTS>

该脚本使用默认的score function(scorefxn),选择所有氨基酸残基(all),并对所有非脯氨酸残基执行禁止重组和禁止设计的任务操作。然后使用FastRelax进行relax,并使用RMSD filter评估结果

在设计蛋白质之前我想对一个蛋白质结构进行最简单的relaxxml是否要包含以下语句FastRelax name=example1 relaxscript=default如果是的请帮我写出这个脚本

原文地址: https://www.cveoy.top/t/topic/cpXs 著作权归作者所有。请勿转载和采集!

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