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This is intended for validation/accuracy assessment of alchemical free energy calculations; much less on "Can this method converge to the known correct answer for this given system and parameters?" (a…
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I think we should go back to #112 and #124 and test density ovelap model (FDBM) properly, because I'm not sure it reproduce chemical intution and experimental data as it is now.
* Free-Electron pa…
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This relates to #3229 and #3236. CustomNonbondedForce computes its long range correction based on the current values of global parameters. That means it must be recomputed every time a parameter cha…
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1.The results obtained by DMRG-NEVPT2 are far from CASCI-NEVPT2
I want to calculate the NEVPT2 from a converged CASSCF calculation(16o,16e) by DMRG-NEVPT2 in order to save time , but I got a stran…
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Hello,
I have been testing the `LangevinMiddleIntegrator` functionality in Sire by trying to run 4 fs simulations with HMR but I have been running into numerical instabilities both on CPU and CUDA …
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When I run the case Inlet_test/DiffGrid, the screen print the followed words(I have run the Inlet_test/Coupled successfully):
the error is:
GET_SPARSE - error while opening file: /data/home/wan…
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I will write some simple experience here, just to provide a reference. I hope the ash software will become better.
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## Keyword: efficient
### End-to-end codesign of Hessian-aware quantized neural networks for FPGAs and ASICs
- **Authors:** Javier Campos, Zhen Dong, Javier Duarte, Amir Gholami, Michael W. Mahoney,…
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**Original report ([archived issue](https://osrf-migration.github.io/gazebo-gh-pages/#!/osrf/gazebo/issues/1294)) by Andrew Symington (Bitbucket: [asymingt](https://bitbucket.org/%7Bdb1311fc-02e6-442e…
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Hi developers,
For a while now I've been seeing temperatures going below surface T in my models, and so has Eric van der Wiel. For example I attach a prm (which is a modification to the steinberger…