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I am a fresh user of wannier_tools. I am confused to understand some points for which i need your kind help. My confusions are:
(1) The value of E_FERMI that we need to set in "wt.in" file, should be…
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The authors present a python PB solver based on a fast multipole method library and a Galerkin boundary element method package. The method integrates a python interface with optimized computational ke…
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We coupled the Mutation++ equilibrium solver to a CFD solver. We try to make a calculation for 5 species air, start from free stream conditions, but the solver hangs in the 2nd step when sending the s…
jbvos updated
4 years ago
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Let's be sure what we're asking in the modelling, before we submit a request to e.g. Bun to resolve these matters. My first shot is below. Are these the interesting questions? Are these the relevant m…
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Is only CPMD 4.3 distributed under the MIT license?
Can access be granted to earlier versions of CPMD downloaded from CPMD.org?
John J. Low
Argonne National Laboratory
jjlow updated
7 months ago
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Zhang et al. 2021 (https://doi.org/10.1038/s41427-021-00320-0):
This paper has reviewed several simulations to study the interaction of nanoparticles (NPs) and membrane. This paper said there are se…
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### Bug summary
Hi everyone,
I am trying to run gmx_MMPBSA on a DNA-aptamer-ligand trajectory obtained in Gromacs using the CHARMM ff. I successfully ran the calculations using the complex trajec…
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Automatic checking of nan's in the initial conditions and the written output fields.
Users running large jobs and copying large data sets only to realise they crunched GB's of NaNs.
…
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When I run the following MWE:
```julia
using Oceananigans
using Oceananigans.Units
using Oceananigans.ImmersedBoundaries: ImmersedBoundaryGrid, GridFittedBottom
Lz = 50
grid_base = Rectiline…
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TT-NWPMD Meeting 2023.06.13 asked all TT members to
* list the information they intend to advertise in the metadata records as key/values pairs, based on the current [WCMP2 specifications](https://w…