Lifelong Machine Learning Potentials
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Marco Eckhoff and Markus Reiher (2023)
Highlighted by Jan Jensen
While machine learning potentials (MLPs) can give you DFT accuracy at FF
costs, they als...
3 days ago
7 comments:
I just looked through the menu of Avogadro. it's amazing what kind of things they have ...
It really is. Sometimes I catch myself taking Avogadro for granted, but I really wouldn't want to be without it.
Dear Dr Jensen
One of my friends is wondering whether
Avogadro has a feature of symmetry-preserving atom manipulation. Is it available in the current version?
He is studying transition metal compounds with large organic ligands
with high symmetry.
...ty
Do you mean identifying symmetry unique atoms for an input file?
If so, there isn't a feature like that in Avogadro, but MacMolPlt has such an option (Molecule > Determine point group).
I have no direct experience with this option though.
Dear Dr Jensen
Thanks for your reply.
I was interested in whether
Avogadro can move
all the symmetry-equivalent atoms
automatically when one of them
is moved manually by the user
(given that the symmetry is
specified as input by the user).
I hope it will be supported in
future versions of Avogadro.
(I will check the homepage
of Avogadro if it is in a wish list.)
best regards...ty
Hi Dr Jensen
Could you remind us how to set the labels of atoms so that the cartesian coordinates are re-numbered? Eg, consider ethanol, how do I have the oxygen as atom number 1 rather than one of the other atoms?
I seem to remember that you did this when you were manipulating some water molecules but I can't find the post.
Thanks ...
I don't think I have a post where I renumber atoms. If I have, I've forgotten where it is. I do have posts where I show the atom numbers (display settings -> labels).
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