Rafael R. Pappalardo comments

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                                            Rafael R. Pappalardo

Securty problem at mathchem web page.

Sorry, I don't know how to get information about the page administrator. -------- Mensaje original --------De: Lukasz Mentel ***@***.***> Fecha: 29/4/22 13:37 (GMT+01:00) Para: lmmentel/awesome-python-chemistry ***@***.***> Cc: rafaelpap ***@***.***>, Author...

XYZWriter odd behaviour

If the change from Timestep to atomgroups is not trivial, maybe something like: MDAnalysis/coordinates> diff XYZ.py.ORIG XYZ.py ``` 241c241 < # update atom names --- > # update atom names...

XYZWriter odd behaviour

The behaviour is different between the XYZwriter and the PDB and GRO writers. I haven't tested the writers which produces binary output. PDB and GRO get the names and coordinates...

Gradients only available up to Rn?

Thanks.

Parser fails to read ORCA coordinates with dummy atoms

Dear Sir, I am new to github. I'll need some time before I learn how to submit a PR. Best regards, Rafael RP Dr. Rafael Rodríguez Pappalardo Dept. Química Física,...