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Since we are also working on extending the `ffxml` format in #1168, now is a good time to also discuss extensions of the `ffxml` format to deal with multiple protonation/tautomeric states for constant…
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# Bug Report
## Description
If someone selected a specific language in certain chapters, and then moved on to another chapter, the language would not be carried over to the other chapter, ev…
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My system possess intell i7 2700k with GPU RTX1060
My OS is Linuxmint 19.2 64bit, NVIDIA driver 435 with CUDA 10.1
Installed miniconda3 of python 3.8
it returns error... assuming its a python ve…
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The [Open Force Field Initiative](http://openforcefield.org) has been working with [MolSSI QCFractal team](https://qcarchive.molssi.org/) to integrate support for [openmmforcefields](https://github.co…
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I've been running more tests of BAOAB. In #2396 and #2520 I tested it on alanine dipeptide in a box of water, using hbond contraints and rigid water. I found that it produced excellent potential ene…
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I have a very weird segmentation fault in one of my simulations. The curios thing is that I do multiple simulations in exactly the same manner and the only thing I change between different simulations…
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There are currently two Python interfaces for the steepest descent (SD) algorithm in the core:
* `MinimizeEnergy`: has type checks, default values, can be checkpointed, no interruption handling
* `I…
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I've been tinkering with [alternative PME splitting schemes](http://www.columbia.edu/cu/chemistry/groups/berne/papers/jcp_115_2348_2001.pdf) that split shirt-range real interactions into a separate fo…
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Following up on https://github.com/openmm/openmm/issues/2386#issuecomment-531438507, I've been looking into creating a new BAOAB integrator. As a starting point, I wanted to get a sense for how well …
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Hello, I found in the process of using large amount of data after page loading is very slow, searise nodes > 500, data > 900, how can I optimize the page, can speed up the page loading speed, please…