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Hi, I am testing the no gui version with the examples provided. However, when changing some parameters, such as the enable flipping option, this error message comes up.
I opened the cimetidine-powder.xml in the fox gui version 2024 and toggled the enable flipping option (yes and no). I saved both versions and tried to optimise them using the terminal.
This is the part in the xml file:
<Option Name="Flexibility Model" Choice="0" ChoiceName="Automatic from Restraints, relaxed - RECOMMENDED"/>
<Option Name="Enable Flipping" Choice="1" ChoiceName="No"/>
<Option Name="Auto Optimize Starting Conformation" Choice="1" ChoiceName="No"/>
<Option Name="Optimize Orientation" Choice="0" ChoiceName="Yes"/>
<Option Name="Rotation Center" Choice="0" ChoiceName="Geometrical center (recommended)"/>
This is the error I am getting:
ObjRegistry::Find(Enable Flipping): Not found !!
:4 object registered:
0(Flexibility Model)
1(Auto Optimize Starting Conformation)
2(Optimize Orientation)
3(Rotation Center)
LibCryst ++ exception thrown!!
Message: ObjRegistry::Find(Enable Flipping): Not found !!
Thanks for the help!
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