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add amber TI energy output files for testing #6
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I am waiting on PR #7 to be approved. I will then ask you to pick a license for this dataset from recommended open licenses (preferrably CC0 or CC-BY). |
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Looks good but please address the following
- license (see comments)
- add docs:
- add a file
docs/amber.rst
(model aftergmx.rst
- add a line
amber
(aftergmx
) to filedocs/index.rst
- add a file
:Pressure: 1 bar | ||
:Alchemical Pathway: (charge + vdw) in ligand 1 --> (charge + vdw) in ligand 2, charge and vdw are running in parellel, soft core is used in vdw | ||
:Experimental Free Energy difference: N/A | ||
|
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remove empty line (I know, you copied from the GMX dataset... that line did not serve any purpose there either and I took it out in PR #7)
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Got it, will change this together with other comments once I get the license info finalized.
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:Missing Values: None | ||
:Date: Oct 2017 | ||
:Donor: Silicon Therapeutics |
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IMPORTANT: add a line
:License: `NAME <URL>`_
that specifies the license that the dataset is released under. See Contributing: Licenses. Specifically, pick a license from the list recommended conformant licenses (with CC0 or CC-BY preferred). You might have to check with your legal department.
In PR #7 I updated the GMX dataset and you can have a look at it to see what I did there.
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Yes, will consult with the company and should get it back soon.
@orbeckst just updated the license info and amber info under docs folder according to the previous comments. |
:Missing Values: None | ||
:Date: Oct 2017 | ||
:Donor: Silicon Therapeutics | ||
:License: `CC0 <https://creativecommons.org/publicdomain/zero/1.0/>`_ Public Domain Dedication |
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awesome!
Thanks @shuail , merged. (I squashed all your commits into a single one because in this case all commits belonged together and it gets rid of micro-commits such as "fixed typos".) |
Fixes #5.