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The current Implementation of the phonon workflow works very well for crystalline structures and DFT. However, in the case of forcefields and larger structures without symmetry, a single job doing eve…
JaGeo updated
8 months ago
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**Describe the feature**
Anyone planning to write workflows to retrain CHGnet with DFT for specific problems?
@janosh @matthewkuner ?
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In #2975, the behavior of setting hydrogenMass was changed such that it no longer affects waters when rigidWaters=True (a default for some forcefields). As a result, when upgrading versions of OpenMM …
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Hello there!
I would like to reproduce the results from table 1 of the espaloma 0.3.0 paper.
![image](https://github.com/choderalab/espaloma/assets/100681733/68d5ca81-59aa-415c-a4e4-b63bc6306b2a)
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Change the Modular Forcefields mod somehow?
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These ff libraries come from merging master (dna ff) and proline branches (protein ff), and then merging dna and protein forcefields so that they are in a single folder. It is likely the resulting lib…
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Sorry for opening yet another issue, but i faced another problem regarding a CLC discontinuity. After your answer on Issue https://github.com/quangounet/TOPP/issues/23, i fixed some problems on my pat…
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**Describe the feature**
Build a quasi-harmonic workflow on top of the EOS Maker.
- [ ] Reuse equation of state maker
- [ ] Adapt the optimizations to constant volume runs with flexible lattice…
JaGeo updated
4 months ago
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**Is your feature request related to a problem? Please describe.**
I frequently wish to combine force fields, like Sage with a different water model. This works fine when loading from disk:
`…
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Right now planckton-flow does not allow custom forcefields to be made. It would be nice to change this for new molecules we create in mbuild.