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Hi, I want to generate parameter for attached three ligands: MDA, MDB, and MDC. However, Unknown error was reported... Would you help me fix this ?
Thanks !
[MDA.pdb.gz](https://github.com/lee…
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https://doi.org/10.1021/acscentsci.7b00405
> A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoreti…
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I've been noticing in some cases the other threshold is a bit high even if I set it to 0.01. I tried to check if the data had some null values, but no!
**Used data:**
[{"name":"Saudi Medic…
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Supersedes #26
Use the entity resolver service to determine if editors already exist as agents in RIALTO Core.
- [ ] Create a URI immediately in a named graph associated with WoS
- [ ] Associa…
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@peastman and I discussed the potential for implementing something like the CHARMM [BLOCK](https://www.charmm.org/charmm/documentation/by-version/c40b1/params/doc/block/) facility for OpenMM to make i…
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I used openblas for blas/lapack functions in the erkale project, and it fails. erkale's author says that openblas is broken, see https://github.com/susilehtola/erkale/issues/29#issuecomment-441006738
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I have tried to compile latest version on power9 and it failed on one of the tests.
TEST 17/22 rot:csrot_inc_0 [FAIL]
ERR: test_rot.c:109 expected -2.148e-01, got 3.125e-01 (diff -5.273e-01, tol …
omula updated
6 years ago
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I have been trying to compile Vreco_CPMD since last week on Ubuntu18.04 bionic, which is installed on my laptop; but every effort is ended into failure. Up to configure every thing goes well but when …
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This issue is intended to house discussion about the question in the title.
https://github.com/NWChemEx-Project/SimulationDevelopmentEnvironment/blob/master/reference_data/generate_basis.py
will r…