Matter Modeling

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Awarded 412 times.
Calculating the excited state dipole moment
Awarded Nov 18, 2021 at 9:05
How do I relax only the in-plane component of the unit cell?
Awarded Nov 15, 2021 at 20:46
Case study : Symmetry operation between VASP and Quantum espresso
Awarded Nov 9, 2021 at 16:27
What are the more efficient, or easier, methods of handling electromagnetic interactions?
Awarded Nov 5, 2021 at 16:35
Quantum Espresso energy cutoff for different pseudopotential
Awarded Nov 4, 2021 at 16:26
How to convert SMILES to Amino Acids sequence using RDKit
Awarded Nov 4, 2021 at 0:16
Import an initial trajectory into OPS without OpenMM
Awarded Nov 2, 2021 at 18:55
How to create molecule image similar with molconvert using RDKit
Awarded Oct 28, 2021 at 12:48
Command to run QE-GPU
Awarded Oct 17, 2021 at 4:17
How to convert a hexagonal unit cell to rhombohedral unit cell?
Awarded Oct 15, 2021 at 2:15
How to eliminate imaginary frequencies during a Gaussian geometry optimization?
Awarded Oct 13, 2021 at 9:50
What is the meaning of Coulomb Subtraction?
Awarded Oct 12, 2021 at 8:36
How is SYMPREC used to determine symmetries compatible with local magnetic moments in VASP?
Awarded Oct 12, 2021 at 3:21
Generating a Gamma centered uniform k mesh in SIESTA DFT
Awarded Oct 9, 2021 at 14:18
Quantum chemistry in external electrostatic field?
Awarded Oct 5, 2021 at 6:03
Check the syntax of the VASP input file before running
Awarded Oct 2, 2021 at 19:31
Monkhorst – Pack sampling: How many k points one should take
Awarded Sep 30, 2021 at 5:22
Soil Modelling: Getting accurate Thermal Conductivity values
Awarded Sep 29, 2021 at 18:55
Generating SIESTA FDF File from xyz or vasp?
Awarded Sep 27, 2021 at 6:20
Are there examples of ab initio predictions on small molecules without the "major approximations"?
Awarded Sep 27, 2021 at 3:18
Orthonormality of Kohn-Sham orbitals
Awarded Sep 25, 2021 at 19:50
wurtzite unit cell of ZnO
Awarded Sep 23, 2021 at 11:57
NBO Calculation failing (ATDIAG DISCRD)
Awarded Sep 21, 2021 at 12:34
LAMMPS data files, making atom IDs contiguous
Awarded Sep 16, 2021 at 12:15
Can transmission spectrum value exceed 1 within bias window?
Awarded Sep 8, 2021 at 14:07
Protein structure prediction
Awarded Sep 3, 2021 at 9:17
How to calculate formation energy using DFT+U?
Awarded Aug 26, 2021 at 16:40
What is the real reason behind the minimization of the system at the beginning of a Car-Parrinello MD calculation?
Awarded Aug 25, 2021 at 23:56
Ground State energy trick for many-body electronic structure calculations?
Awarded Aug 24, 2021 at 3:16
How to run multiples VASP files named as POSCAR-XYZ
Awarded Aug 17, 2021 at 13:33
Are all the atom tags equal to 0 for ase.build.surface() objects?
Awarded Aug 10, 2021 at 22:56
Imaginary time dependent operators: (anti)commutation relations
Awarded Aug 9, 2021 at 0:07
How do I select atoms using mdtraj_topology when creating a CV?
Awarded Aug 7, 2021 at 14:17
Help understanding square root notation of supercell
Awarded Aug 4, 2021 at 16:33
Define a geometry region using 'for' loop in MuMax3
Awarded Aug 4, 2021 at 16:16
RDkit and PySmiles results differ on some SMILES strings
Awarded Jul 31, 2021 at 11:33
LAMMPS input card in an NVIDIA GPU
Awarded Jul 30, 2021 at 22:16
Why is uncertainty not a big problem in computational chemistry?
Awarded Jul 30, 2021 at 20:57
How can I calculate the energy gap between the singlet and triplet state using ORCA?
Awarded Jul 29, 2021 at 19:05
What does occupations='tetrahedra' mean in Quantum ESPRESSO?
Awarded Jul 27, 2021 at 10:33
DFT functionals from MP2 methods
Awarded Jul 23, 2021 at 19:48
Can the dehydrogenation energy be negative?
Awarded Jul 23, 2021 at 2:04
How are tertiary protein structures represented in computers?
Awarded Jul 22, 2021 at 14:47
How to visualize pores using material studio?
Awarded Jul 20, 2021 at 10:04
How can I modify the Martini v2 or v3 force field to increase the Lennard Jones potential well depth (epsilon)?
Awarded Jul 19, 2021 at 17:35
Is there any specific name for non-ferrous metals which are not noble metals?
Awarded Jul 13, 2021 at 15:00
Rigorous definition of electronic entropy
Awarded Jul 12, 2021 at 8:06
Band structure output from Exciting - what are the X units?
Awarded Jul 9, 2021 at 10:47
Are there efficient open source implementations of electrostatic potential integrals?
Awarded Jul 9, 2021 at 4:32
How does MOLPRO choose active orbitals in a CASSCF calculation?
Awarded Jul 8, 2021 at 9:28
In the PAW-method how does one come up with the most general form for the projector functions?
Awarded Jul 7, 2021 at 19:25
Calculating first and second derivatives of a molecular Hamiltonian?
Awarded Jul 7, 2021 at 2:47
Can VMD change its cartoon representation for secondary structure according to trajectories?
Awarded Jul 4, 2021 at 16:16
Periodic Boundary Conditions in Atomistic Simulation Environment
Awarded Jun 28, 2021 at 22:32
Incosistent charges and magnetic moments between SCF and PDOS calculations in Quantum Espresso
Awarded Jun 28, 2021 at 14:01
Is it possible to do a Gaussian redundant scan with some fixed bonds?
Awarded Jun 20, 2021 at 15:50
Critical difference and roles of Slater- and Gaussian-type orbitals
Awarded Jun 19, 2021 at 11:57
Why does the S squared value have no meaning in Density Functional Theory?
Awarded Jun 19, 2021 at 11:40
Calculating RMSF in VMD
Awarded Jun 18, 2021 at 12:25
Should I connect 2-3 laptops to form a supercomputer?
Awarded Jun 16, 2021 at 10:40
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