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Description:
Request for enhancement to add general inverse property lookup capabilities to Pyromat, enabling users to calculate properties like temperature or pressure based on other properties (e…
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# 1. Current status
Currently, we have a working version of a dynamic CSTR (branch: `vini/newsyntax`) using `Clapeyron.jl` for property prediction, specifically for density and enthalpy calculation…
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User story: I am a power user who wants to use RESP (or my ML model) to calculate partial charges for my ligands, how can I make sure these charges are used in simulations? The current guide shows how…
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@JuliaRegistrator register()
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Hi, I am a relatively new user of ixdat and have come across this issue multiple times and haven't found a solution yet in the documentation. There seems to be time delay/lag when the ec and ms are co…
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I think there is a bug in the SireOpenMM free energy single topology code. The problem is that 1,5 or greater pair-pair interactions in the same solute are computed using a reaction field …
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I think there is a bug in the SireOpenMM free energy single topology code. The problem is that 1,5 or greater pair-pair interactions in the same solute are computed using a reaction field …
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The paper _Handling infinitely fast processes in continuous-time modelling_ by @dzimmer, presented at EOOLT '14 ([DOI:10.1145/2666202.2666206](https://doi.org/10.1145/2666202.2666206)), introduces a v…
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```
I think there is a bug in the SireOpenMM free energy single topology code. The problem is that 1,5 or greater pair-pair interactions in the same solute are computed using a reaction field …
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```
I think there is a bug in the SireOpenMM free energy single topology code. The problem is that 1,5 or greater pair-pair interactions in the same solute are computed using a reaction field …