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7:10 AM
1
Q: What is "Corrected Boltzmann" statistics?

Asm SaikatJust saw a question, "Write down the differences between Boltzmann and Corrected Boltzmann statistics". The thing is, I know about the Boltzmann statistics, but what does the "corrected Boltzmann" statistics mean what are the differences between these two?

statistical-mechanics
 
 
1 hour later…
r/comp_chem
r/comp_chem
8:33 AM
Computational Chemistry: Taking care of chirality of cyclo-peptides in Avogadro.
posted on July 24, 2021 by /u/mudgal_baba

Hello all. So, the thing is that I have to build a cyclo-peptide (ligand molecule) for doing Molecular Dynamics simulation. I am using "Avogadro 1.2.0" (Windows) for that purpose. In this cyclo-peptide, all residues should be in "L" conformation (L-Amino acids), except one residue which has to be in "D" conformation (D-Amino acid). Can anybody tell me how to bui…

 
 
4 hours later…
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12:40 PM
0
Q: Which electron should be considered the last one?

Preet BhatiToday I came across a problem which asked some quantum number informations regarding the last electron of Zinc. Now as far as I have studied 4s subshell is filled in preference to 3d subshell bcos of lower energyof 4s subshell. But 4s subshell is located at greater radius than 3d due to greater s...

orbitals atomic-structure
 
 
6 hours later…
r/comp_chem
r/comp_chem
6:41 PM
Computational Chemistry: Creating delithiated Li2MnO3 crystal structure
posted on July 24, 2021 by /u/Meteor-Sama

I want to create a delithiated Li2MnO3 on VESTA for DFT simulations i.e something like Li(2-a)MnO(3-b). I have the cif file for Li2MnO3. I have 2 questions regarding this: How to know which Li and O atoms to remove in the crystal? How to determine the most stable configuration in this case? Do I need to run DFT calculations for all possibilities? Is there any shortcut to create structures li…

 
 
4 hours later…
Nike Dattani
Nike Dattani
10:33 PM
3
Q: Inverse Ising problem

Qurious CubeInverse Ising Problem The inverse ising problem means fitting the coupling $J_{ij}$ and field $h_{i}$ parameters given a sample of configurations of spins. Each spin $s_{i}$ is either +1 or -1. The Hamiltonian of one configuration of spins $\vec{s}$ is: $$ H(\vec{s}, \mathcal{J}, \mathcal{h}) = \...

optimization modeling quadratic-programming
 
Nike Dattani
Nike Dattani
11:15 PM
1
Q: How to exponentiate binary variables in QUBO-type problems?

Qurious CubeIsing Model In an Ising model, the Hamiltonian of one configuration of spins $\vec{s}$ is: $$ H(\vec{s}, \mathcal{J}, \mathcal{h}) = \sum_{i} h_{i} s_{i} + \sum_{i \ne j}J_{ij} s_{i}s_{j} $$ where each spin $s_{i} = \pm 1$. The partition function of an Ising model is: $$Z(\mathcal{J}, \mathcal{h}...

optimization modeling quadratic-programming unconstrained-optimization
 

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