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function to compute peptides for DFT computations #36

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aloctavodia opened this issue Nov 28, 2017 · 0 comments

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aloctavodia commented Nov 28, 2017

We need a general function to generate peptides (specially tri-peptides) and set a Gaussian config file

Peptides needs to be blocked to remove charges
Peptides should be neutral (ideally we should be able to set the charges)
Torsional angles should be defined or taken from a pdb file (generate all tripeptides from a pdb file)
It should allow rigid geometry (from bomeba-templates) or the exact geometry taken from a pdb file

PabloGGaray mentioned this issue

peptides generation for DFT computations #51

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