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Hi,
I have implemented a custom non bonded force into openMM and am now trying to optimize it with ForceBalance. However when run with my custom forcefeild and targets I get the error:
File "/usr/lib6…
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Hi everybody,
I would like to evaluate the CMB lensing potential C_l^{phiphi} sourced in a given redshift bin (z_min, z_max), and possibly its cross-correlation with some LSS tracer, say C_l^{phi g}.…
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I can think of many reasons it would be great to parse dipole moment vectors and/or higher multipoles (via numpy perhaps?)
I can help implement some of the parsing for Gaussian, GAMESS-US, etc.
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When I sign in as Tom Minion (demo@workwithme.mobi), the first screen I see after going to "find talent" is an empty company form. I wonder if that is the intended screen to show or is it a bug since …
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Is it possible to make `lispy` just `lispy`, with the exception of `avy` included for ace stuffs? I don't use `ivy`, but `lispy` includes it. Some people may not use `hydra` as well, so it should not …
tuhdo updated
9 years ago
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I had a discussion with Leeping about this. Tinker can use a truncated octahedron to result in a 2x speedup (since the volume of the truncated octahedron is half that of the smallest enclosing cube). …
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now we use filesize to find empty tiles, we need to use histograms in the future.
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Attempt to edit the function get_multipoles in openmmio.py by looping over all copies of system in RPMD simulation.
I notice getSystemMultipoleMoments function are used to calculate for AmoebaMultipo…
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(moved manually from Sourceforge feautre request 1)
Many computational chemistry programs print output across multiple files (most notably GAMESS, Molpro, Turbomole). Parsing more than one can provid…
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When renaming a bibtex entry with first author name like:
- {\v s}v
- A{\c s}k
the resulting file has an empty [auth] field.
Perhaps, the best option would be to remove {} and \v \c, etc from file …