view galaxy_stubs/CalculateBindingFreeEnergy.xml @ 2:605370bc1def draft default tip

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<?xml version='1.0' encoding='UTF-8'?>
<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTD2Galaxy.-->
<!--Proposed Tool Section: [ForceFields]-->
<tool id="CalculateBindingFreeEnergy" name="CalculateBindingFreeEnergy" version="1.1.0">
  <description>calculate binding energy of two proteins using AMBER</description>
  <macros>
    <token name="@EXECUTABLE@">CalculateBindingFreeEnergy</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command>CalculateBindingFreeEnergy

#if $param_pdb_a:
  -pdb_a $param_pdb_a
#end if
#if $param_pdb_b:
  -pdb_b $param_pdb_b
#end if
</command>
  <inputs>
    <param name="param_pdb_a" type="data" format="pdb" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="first input pdb file" help="(-pdb_a) "/>
    <param name="param_pdb_b" type="data" format="pdb" optional="False" value="&lt;class 'CTDopts.CTDopts._Null'&gt;" label="second input pdb file" help="(-pdb_b) "/>
  </inputs>
  <expand macro="advanced_options"/>
  <outputs>
    <data name="param_stdout" format="text" label="Output from stdout"/>
  </outputs>
  <help>This tool computes the binding energy of two given pdb files using the AMBER force field.

</help>
</tool>