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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
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3 <!--Proposed Tool Section: [ForceFields]-->
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4 <tool id="CalculateBindingFreeEnergy" name="CalculateBindingFreeEnergy" version="1.1.0">
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5 <description>calculate binding energy of two proteins using AMBER</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">CalculateBindingFreeEnergy</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="stdio"/>
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11 <expand macro="requirements"/>
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12 <command>CalculateBindingFreeEnergy
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13
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14 #if $param_pdb_a:
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15 -pdb_a $param_pdb_a
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16 #end if
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17 #if $param_pdb_b:
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18 -pdb_b $param_pdb_b
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19 #end if
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20 </command>
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21 <inputs>
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22 <param name="param_pdb_a" type="data" format="pdb" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="first input pdb file" help="(-pdb_a) "/>
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23 <param name="param_pdb_b" type="data" format="pdb" optional="False" value="<class 'CTDopts.CTDopts._Null'>" label="second input pdb file" help="(-pdb_b) "/>
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24 </inputs>
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25 <expand macro="advanced_options"/>
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26 <outputs>
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27 <data name="param_stdout" format="text" label="Output from stdout"/>
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28 </outputs>
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29 <help>This tool computes the binding energy of two given pdb files using the AMBER force field.
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30
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31 </help>
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32 </tool>
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