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I've been troubleshooting a series of cases (I mentioned in passing previously) where I have systems set up via `packmol` (in our `SolvationToolkit`) which I can't simulate in Yank without them crashi…
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Main error being repeated several times after
> brew cask install golem
`Could not symlink .
/usr/local/opt is not writable.`
log:
`Arthur:~ arnaud$ brew cask install golem
==> Satisfying…
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quando o usuario possui mais de uma versão do gtk, o script passa 3 argumentos para a função cp
cp a b c
que significa copiar o arquivo a e o arquivo b para o diretorio c
mas no caso, os argu…
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Approaching this from the mindset of a brand new user that isn't going to look through the source code to figure out how to do "basic" stuff... I'll add these as separate issues so we can mark them of…
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@jchodera - could you give a simple example of setting up periodic boundary conditions for OpenMM?
Currently, `ForceField.createSystem` uses whether or not box vectors are defined in the `Topology`…
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I have Mac with Sierra OS. I have installed BLAS, LAPACK as well as ASE and gnu compilers from macport. When I try python setup.py install I get:
resetting extension 'farad_kernels' language from '/o…
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This might be a dup of https://github.com/JuliaPackaging/Homebrew.jl/issues/163.
When i try to build Ipopt, I get the following error message:
```julia
julia> Pkg.build("Ipopt")
INFO: Bui…
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I'm doing some tests using yank for solvation free energies, in this case for solvation of methanol in cyclohexane, and have run into an issue where it's not recognizing some of my GROMACS input files…
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FluffOS should build/run on OSX with packages installed with homebrew with ease.
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If there is interest I can setup https://coveralls.io/ which will help to make sure we have tests that cover the code base.