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Just a check list of known issues and things TODO before I go on leave:
* [ ] 1) Finish JOSS submission process. Review thread is [here](https://github.com/openjournals/joss-reviews/issues/1831).
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I see" multiple-walker metadynamics" more in the literature.
Besides, I'd use the word replica without an 's' in this phrase.
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I cannot seem to find any utilities here that would be supporting OpenMM replica-exchange simulations.
> Features include:
...
> - enhanced sampling methods, including **replica-exchange (REMD)**…
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I'm thinking of merging the simulated tempering and metadynamics scripts into OpenMM. My plan was always to add them in once they were sufficiently mature. At this point they've both been available …
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**Describe the bug**
It is impossible to compile `xtb` on our supercomputer. Indeed, it is a redhat derivatives, thus there is no static `-pthread`, `-lm` and `-ldl`. This is a bug in the sense that …
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These don't exist in the core:
OVERLAPPED, EWALD_GPU, ICC_DEBUG
This doesnot have Python support
metadynamics
Features without performance impact:
IMMERSED_BOUNDARIES
OIF_GLOBAL_FORCES (probably)
A…
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At this point, we follow the NAMD conventions of Angstroms, kcal/mol, angles in degrees. Is that acceptable for other codes? How flexible can and should we make that?
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Dear xtb developers,
I am trying to use xtb version 6.2 to optimize the geometry of a MoS2 model system and always get the error message:
```
#ERROR! (goedecker_solve) DSYSV failed
abnormal te…
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Originally, transition-based reweighting analysis method (tram) has been developed to deal with enhanced sampling, such as umbrella sampling or replica exchange. However, metadynamics has not been wel…