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1st column - time, 2-9 not significant. 10-103 Psi_{1-4}, Phi_{1-4}, Psi_{1-3}, Phi_{1-3} of a give unimer. In total 24 Psi_{1-4} and Phi_{1-4} angles each and 23 Psi_{1-3}, Phi_{1-3} of each
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From https://github.com/proteneer/timemachine/pull/607#issue-1123513657
```
319.21s call tests/test_md.py::test_reference_langevin_integrator_with_custom_ops
120.34s call tests/test_md.py…
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**Describe the bug**
Idea is to split glycerol and eicosapentaenoic acid (EPA) with distillation. Though Psat is missing and it is not clear how to add it there. The basic model (Psat.add_model(0)) d…
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#3480 significantly changed the behavior of `addSolvent`, which will currently require all users to update their code to avoid issues like https://github.com/choderalab/perses/issues/949
While it m…
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On my work station (ubuntu 20.04) latest master (7a2e860eb29b044a9de02c755814436efbd9d685) debug build fails because address sanitizer detects memory leaks in `arn2` and `arn2_big`:
```
10: ==2516…
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Dear Shankar,
I have recently installed JDFTx. The installation went fine and all the tests were passed. However, when I calculated DOS for a couple of different systems (insulator and metal) using…
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I found that for some systems and initial coordinates, there can be a few exceptionally high energy values in the first few steps of the simulation of the lower bound search for the lowest s-values. T…
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## A Few Documentation Suggestions
I wanted to share a few comments below regarding the documentation. It's excellent! It strikes a great balance between being concise/clear and having enough informa…
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### URL
https://www.youtube.com/watch?v=cX5-1P2TfDY
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A mechanism for uniform surface free energy contants independent of map->data is wanted.
This is for binary and three phase.