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Hi,
I built akrr 2.0.0-1 RPM from the latest commit on github. `akrr setup`, `akrr resource add` and `akrr deploy` work well. But issues arise when running `akrr app add -a nwchem` to add NWChem ap…
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from
https://github.com/geneontology/go-ontology/issues/14928
spermidine (and other polyamines)
are defined:
spermidine (CHEBI:16610) is conjugate base of spermidine(3+) (CHEBI:57834)
spermid…
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Hi!
I am new to GEOS-CHEM.
I am using git bash on my windows 10 machine for setting up and running GEOS-CHEM. I am trying to execute **gcCopyRunDirs**. It is constantly throwing this error *"does no…
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Running under Win7, the following file taken as input crashes OpenBabel-2.3.2\obgui.exe:
*******************************************************************************
** Site#: 87 …
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Dear Colleagues
I am very much interested in making use of mrchem.
However I cannot compile libgetkw on ubuntu 18-10!
I proceeded as follows.
I cloned MRchem , MRcpp and libgetkw from their …
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Recently, I used mbar method to calculate PMF of one simple system. I have written the mbar code by myself. However, I find my result is almost the same to WHAM, but different from Pymbar.
In …
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Hi Mike,
Would you have time to slap a license onto this repo? Perhaps BSD-3-Clause or LGPL-3.0.
Or only if you want nothing further to do with the repo, you could transfer it to user cdsgroup. …
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Running Python wraps MD codes and doing some analysis on the result (this could be something as simple as pylj or as complex as LAMMPS).
Examples of analysis:
- Writing a g(r) function for water …
arm61 updated
4 years ago
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I download some folders from the link https://www.repository.cam.ac.uk/handle/1810/303161 you provide, but only the sdf format can be added in"structure", no other files can be added in "NMR", I am wo…
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Hi there, I have run the following file to determine the charge transfer integral between HOMO and HOMO-1. My aim is to calculate the **hole transfer integral**. Can you please explain what is J_ab, e…