Matter Modeling

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Answer a question with score of 1 or more.
Awarded 523 times.
Are MD and MC both able to study both equilibrium and non-equilibrium systems?
Awarded 12 hours ago
Becke partitioning : Computing integrals with Lebedev and Gauss-Chebyshev quadrature
Awarded May 14 at 11:30
Does loging out from the server stop my Quantum ESPRESSO calculations?
Awarded May 12 at 14:35
Valence correction by adding formal charge in RDKit
Awarded May 9 at 10:20
How to model a random distribution of molecules attached to a surface?
Awarded May 9 at 7:33
Start a CI calculation from HF/DFT chkfile in PySCF
Awarded May 1 at 16:31
Looking for the OPLS parameters for octanol
Awarded Apr 28 at 13:40
What are the freely available crystal-structure visualization softwares?
Awarded Apr 26 at 18:11
How to plot the dielectric function calculated with Yambo?
Awarded Apr 12 at 3:27
Is it possible to model hBN spin defects/plasmons coupling in COMSOL/Lumerical
Awarded Apr 10 at 17:33
Can you calculate Hubbard U parameter for unit cell and then use it value for supercell/slab?
Awarded Apr 10 at 11:03
What's the appropriate method to create a supercell for Quantum ESPRESSO?
Awarded Apr 10 at 2:50
How to choose the values of J and spin parameters in a heterogeneous spin system?
Awarded Mar 24 at 11:51
Can specifications of a second-order phase transition of a solid be obtained with the Hartree-Fock (or DFT) calculation?
Awarded Mar 15 at 17:05
How can I get Vina to recognise boron atoms?
Awarded Mar 14 at 16:36
NBO analysis of potentially hypervalent compounds
Awarded Mar 13 at 17:57
Does Bioinformatics have any relationship with protein modeling and simulation?
Awarded Mar 6 at 12:16
How to increase the number of CPUs in my computer?
Awarded Mar 1 at 13:27
Confusion regarding specifying a k-point path for phonon dispersions/bandstructure plots
Awarded Feb 26 at 21:32
Is PySCF able to print checkpoint files during a CISD calculation?
Awarded Feb 24 at 15:18
High school student that wants to do DFT calculations
Awarded Feb 15 at 12:55
A python compatible GUI chemical drawing library/software
Awarded Feb 9 at 13:50
Should this phenolic hydroxyl be rotatable?
Awarded Feb 7 at 11:11
Computational Materials Physics Course by Stefaan Cottenier (SERVER NOT FOUND)
Awarded Feb 4 at 11:15
Choose energy cutoff of surface + molecule (Quantum ESPRESSO)
Awarded Feb 4 at 0:42
Generalized Born implicit solvent models and pairwise descreening
Awarded Feb 3 at 15:42
Model coordination complex using GROMACS or CP2K
Awarded Feb 3 at 5:16
How to determine defect charge state degeneracies?
Awarded Feb 1 at 23:16
Rdkit: How can I get a weighted adjacency matrix where the weights are bond lengths, from the SMILES of my molecule?
Awarded Jan 31 at 22:03
regarding electrode setup in scattering region
Awarded Jan 30 at 15:21
Installing Quantum ESPRESSO on an Apple M1 processor possible?
Awarded Jan 27 at 21:36
Why does CCSD work, but not CCSD(T), after reading an FCIDUMP in PySCF?
Awarded Jan 26 at 0:30
Optimise S1 geometry with CASSCF in ORCA
Awarded Jan 20 at 5:48
Is it possible to restrict the calculation of frequencies in ORCA program?
Awarded Jan 19 at 23:10
Print chemical formula from list of atoms in Python?
Awarded Jan 19 at 20:52
Print chemical formula from list of atoms in Python?
Awarded Jan 19 at 20:28
What is a good software for computational electrochemistry?
Awarded Jan 13 at 22:20
Effect of trajectory length and resolution on the Residence Time
Awarded Jan 7 at 15:07
(post deleted or otherwise unavailable)
Awarded Dec 27, 2022 at 6:06
How is the tight binding model derived from the Kohn-Sham DFT energy?
Awarded Dec 21, 2022 at 20:08
How to compute 2D density maps in GROMACS?
Awarded Dec 20, 2022 at 14:04
What are the ways to add dynamic correlation to an MCSCF wavefunction?
Awarded Dec 18, 2022 at 19:40
How may I run a .py file in a Jupyter notebook?
Awarded Dec 14, 2022 at 8:11
How to use the GDB debugger with OpenMolcas?
Awarded Dec 12, 2022 at 17:12
What software is available to do molecular dynamics on Windows?
Awarded Dec 12, 2022 at 12:35
Improving my programming for computational chemistry/physics
Awarded Dec 6, 2022 at 22:56
What are the freely available crystal-structure visualization softwares?
Awarded Dec 5, 2022 at 6:36
Is there a simple free working code that implements Hartree–Fock or DFT?
Awarded Dec 2, 2022 at 5:19
What are the freely available crystal-structure visualization softwares?
Awarded Dec 2, 2022 at 5:19
What are some open-source codes that can generate potentials?
Awarded Nov 30, 2022 at 19:03
ERROR: Quantum ESPRESSO compiling under Intel oneAPI
Awarded Nov 22, 2022 at 12:27
How to evaluate Hartree--Fock exchange energy density on grids in pyscf?
Awarded Oct 27, 2022 at 10:35
How to use GIMIC for "line integral convolution on a surface" in ParaView?
Awarded Oct 25, 2022 at 18:57
Writing POSCAR for monolayer and mulitiple layers for 2D materials
Awarded Oct 24, 2022 at 19:05
Bands shift in PyProcar and quantum espresso
Awarded Oct 19, 2022 at 11:57
Free Graphical User Interface to prepare inputs for LAMMPS
Awarded Oct 19, 2022 at 1:25
How can I validate docking result without a co-crystallized ligand?
Awarded Oct 18, 2022 at 19:28
SIESTA output wavefunctions: all vs selected?
Awarded Oct 16, 2022 at 23:15
Why are ions in water not paired?
Awarded Oct 15, 2022 at 21:51
Is there a more efficient hard sphere packing algorithm?
Awarded Oct 12, 2022 at 4:04
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