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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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As requested, here are some potential use cases for retrieving and using sets of `DAGResults` for a `Transformation` for various `Protocol` types we may want to implement. They are roughly sorted from…
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Hi, Extrae developers,
I finallly installed extrae on our cluster systems
however, here comes the problem the user-function can not be checked by paraver as my PC did.
And it is showing this:
…
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Please provide input if you are interested.
When ForceBalance encounters a bad optimization step due to a noisy objective function and gradient (containing statistical properties which are noisy), it…
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To inform about the newest additions and updates of the library, we will host a **ThermofluidStream Community Event** and kindly welcome you to join!
Furthermore we would like to use this event to …
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Requestioned by @paullric who asked me to also cc: @ambrad.
As part of HyperFACETS, I have been running some 4km refined simulations (ne30 refined x32) over the WUS. These apply essentially the sam…
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Since we don't have an analytical correction for the RMSD restraint, we may need to introduce the ability to run with multiple restraints (e.g. RMSD + harmonic) so that we can turn off the rigidifying…
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I'm currently using MATLAB to model the Kalina cycle, specifically focusing on optimizing net power output by varying the mass fraction of zeotropic mixtures, such as R134a/R245fa, R1234ze/R245fa, and…
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I've been working on true Float64 emulation in Metal, but I thought of a near-term shortcut where Kahan Summation might be possible. The Metal compiler optimizes away attempts to emulate FP64 through …
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Extracted from https://github.com/joomla/coding-standards/pull/109#issuecomment-268876448
- [x] In the ruleset.xml there are some pear rules with adjusted messages that we either need to accept mes…