Hello,
I am trying to build poly(ethylene glycol). I've stated the number of backbone atoms as 5 in my z-matrix, but after running the build simulation, it shows my backbone number as 4, and all the oxygen atoms within the chain were replaced by carbons.
I have also tried uploading the monomer file as a pdb, but it did not recognize the structure properly.
Here is my z-matrix layout.
5 # Number of backbone atoms
H
C 1 1.09503
C 2 1.51373 1 110.62525
O 3 1.41973 2 109.01246 1 59.41546
H 4 0.97242 3 107.06276 2 179.79454
H 2 1.09503 1 106.87400 3 120.51373
H 2 1.09356 1 108.82446 3 237.89766
H 3 1.09411 2 110.54754 1 299.87330
H 3 1.09410 2 110.54029 1 178.94552
Thanks
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Benjamin P Haley @ on
I published an update to the tool, version 3.37, which seems to handle this z-matrix correctly. The previous version was ignoring the number of backbone atoms specified in the z-matrix and using the (deactivated) input value for the tail atom, which is 4, causing the O to be dropped from each monomer as a chain was built. Thanks for telling me about this!
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Brad Grim @ on
That worked perfectly. Thank you so much for resolving this so quickly! I hope you guys decide to open source this software one day.
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