I have a batch of molecular files(.xyz) now and want to optimize geometry of these molecules in batch. Is there some advice about how to process them in batch with Avogadro by using Python?
Thank you in advance.
Try writing a python script. Here is one small example for optimizing Gaussian input files (*.com):
#!/usr/bin/env python
for i in *.com
do
g09 $i
done
exit
You can also visit my github page for more such useful python scripts. https://github.com/dranwesh
Dear Zetian Mao,
Related to your query, I would like to suggest you a useful link https://github.com/jhrmnn/pyberny
See also Article stk: A python toolkit for supramolecular assembly
Try writing a python script. Here is one small example for optimizing Gaussian input files (*.com):
#!/usr/bin/env python
for i in *.com
do
g09 $i
done
exit
You can also visit my github page for more such useful python scripts. https://github.com/dranwesh
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