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Is it possible to have the option of element==None for dummy atoms when loading PDB files ?
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In the file src/radical/repex/md_kernels/amber_kernels_us/amber_matrix_calculator_pattern_b.py, line 275, there's a temporary fix to make new_coor be accessible in exchange step, but it might need to …
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Currently relies on `mbar.indices` but this variable was removed in the switch to N_k
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I'm looking into creating a new custom force to address a class of features that get requested every now and then. The most common form of the request is for a harmonic restraint between the centers …
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I feel this has been kind of lost out of sight, so maybe we should have a look at what really still needs to be done before we can argue we have something that could be a 0.1 release. I'm also going t…
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incorporate wham estimator in new force and reader framework.
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Just to collect ideas separately for a while...
About the name. So this package effective allows to sample ensembles of paths. So something with these three words?
- PathFinder
- PES (PathEnsembleSa…
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It was asked on the mailing list:
https://groups.google.com/d/msg/plumed-users/1pvO80EWMNI/NOaigXsaz38J
It is a minimal change, and I agree it could be useful to automatize setups - especially if one…
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We've had quite a bit of difficulty keeping things synced between the pymbar-examples and pymbar repositories. I wonder if we should just keep the pymbar-examples _inside_ the pymbar repository, whic…
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Ref: https://github.com/JuliaLang/julialang.github.com/pull/192
With reference to the PR #192 that was merged today, does the Julia community have a policy on listing duplicate resources that involve…