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Hello,
I'm trying to set up a virtual screening campaign and for that i'm preparing my ligand on the correct format pdqt.
I convert my ligand from sdf to pdb, I then add hydrogen and 3d coordinat…
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Request to create a syntax highlight package for Atom IDE https://atom.io/
Related to #1203 #359
 or on activity basis (after N messages).
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Sweet package! Would you mind taking a look at https://www.npmjs.com/package/react-for-atom and considering using that as your dependency instead of vanilla `react`? The package docs explain the benef…
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I am going to start development of an all-atom Structure-based model Hamiltonian on the `devel` branch. This shouldn't interfere with other branches but we should be conscious to merge branches whenev…
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Would it be possible to implement a function to generate all-atom PDB outputs including sidechains?
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Ghost atoms should only carry basis functions (and in case of DFT xc quadrature grid points) but not ECPs. Psi4 does not remove the ECP. Tested for Psi4 Version 1.4a2.dev839+e273d32 installed via anac…