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The chapter [Multidimensional Arrays](https://fortran-lang.org/learn/best_practices/multidim_arrays) should explain performance implications by the choice of indexing.
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Hi SPICE authors,
I was wondering if there was a way to obtain atom specific formal charges for the systems within this dataset. I am specifically interested in filtering the systems within the **A…
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I would expect the two attached calculations to give the same result but they don't. The difference is that in one input, the geometry is in angstroms, while in the other the same geometry is specifie…
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The documentation at http://openmopac.net/manual/index.html says the following:
```Charges on individual atoms for use in MOZYME can be specified by the symbols "+", "0", and "-" in the atom labels…
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Here is some initial profiling of memory accesses in computeNonbonded using nsight-compute - this is a single execution of the computeNonbonded kernel on the STMV system:
![image](https://user-imag…
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全エネルギー・原子間力は、VASPのOUTCARをquippyでパースしてxyzファイルに出力、
それを読み込む形でHDNNPトレーニングにインプットしている
ボルン有効電荷も(ひとまずLEPSILONタグで計算するとして)OUTCARから何らかの方法でパースし、
トレーニングできるようにする
また、予測したボルン有効電荷を使ってフォノン計算時にnon-analytical ter…
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### Describe the bug
Directly using XTB-python interface the charge= parameter can be passed, but employing the same approach with ASE/XTB, charge doesn't get propagated
Ie, this works for charge…
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Hi,
I am trying to visualize the electrostatic surface of several different kinds of molecules and some of them either contain polysaccharides (for example the protein MUC2, which is often O-glycosyl…
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We need a way to support meta transaction to enable many useful scenarios. However meta transaction is can be very hard to implement correctly and securely.
TLDR; I don't know how to store nonce fo…