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What about fuzzy search ?
Any plan or PR welcome ?
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Hi `alchemlyb` developers,
I was running a Hamiltonian replica exchange simulation of 140 states, with the first 4 states being the coupled states (\lambda_{coul}, \lambda_{vdw}, \lambda_{restr}) = (…
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Because O2 is Oj-Oj (bi-radical) it doesn't react according to the family,
and if not included in a reactionLibrary, it'll not happen.
We think probably it should be in a reactionLibrary, as a sp…
rwest updated
5 years ago
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I noticed the package [Hetero2d](https://github.com/cmdlab/Hetero2d) which has the following [Package Description](https://github.com/cmdlab/Hetero2d#package-description):
>
> The 2D-substrate he…
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Just stumbled upon the problem, that accessing any method that involves topology groups does not work, when creating a `Universe` with a PDB or GRO file. Both the `master` version 0.15.0, as well as …
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[Chainable Methods](http://knexjs.org/#Chainable) says:
> The following three methods [...]
But there are more than 3. Probably should just say:
> The following methods [...]
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I saw that it [here](https://github.com/madsbangh/EasyButtons) but don't want to give up everything naughty can do.
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Depending on the files being read into blender to instantiate a Molecule object, various atom attributes are likely to be missing that the MN Molecule object is expecting to have. For example, most if…
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Hi all,
I am mutating a residue of a protein using TI in AMBER, and outputting at the same time the MBAR data. In the end, I am using alchemical_analysis, but I have a problem. I know that usually fo…
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Thanks for building this library! I appreciate that it's more design oriented than some of the alternatives. I've been able to quickly incorporate it into sites without hassle which has been fantastic…