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I have a question about the normal mode sampling you developed in the first ANI paper. First, is the code in the GitHub repository, I couldn't find it. Second, in the paper, what do you mean in this snippet "Next, a new conformation of the molecule is generated by displacing the energy minimized coordinates by QR, the superposition of all qiR." Should I sum the displacement of all the normal modes and then add it to the relaxed structure, or should I add the displacement of each normal mode to the relaxed structure, so that, in this case, if my molecule has 3 normal modes, the output will be three new rattled geometries, whereas in the former it would have only one rattled geometry?
Yours faithfully,
The text was updated successfully, but these errors were encountered:
Dear ANI developers,
I have a question about the normal mode sampling you developed in the first ANI paper. First, is the code in the GitHub repository, I couldn't find it. Second, in the paper, what do you mean in this snippet "Next, a new conformation of the molecule is generated by displacing the energy minimized coordinates by QR, the superposition of all qiR." Should I sum the displacement of all the normal modes and then add it to the relaxed structure, or should I add the displacement of each normal mode to the relaxed structure, so that, in this case, if my molecule has 3 normal modes, the output will be three new rattled geometries, whereas in the former it would have only one rattled geometry?
Yours faithfully,
The text was updated successfully, but these errors were encountered: