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Gromacs tutorial #9

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pablo-de-andres opened this issue Jul 13, 2020 · 7 comments · May be fixed by #158
Open

Gromacs tutorial #9

pablo-de-andres opened this issue Jul 13, 2020 · 7 comments · May be fixed by #158
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@pablo-de-andres
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Similar to the SimLammps tutorial.

However, it would probably be better to fix the wrapper to modify data (not just generate an output branch) before.
@yoavnash
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@harrytodorov, will you have to do it before you leave?

@harrytodorov
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Yes, I can take care of it

@harrytodorov
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/cib

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Branch 9-Gromacs_tutorial created!

create-issue-branch bot pushed a commit that referenced this issue May 26, 2021
@harrytodorov
Create draft PR for #9
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@create-issue-branch create-issue-branch bot linked a pull request May 26, 2021 that will close this issue
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@harrytodorov harrytodorov linked a pull request May 26, 2021 that will close this issue
Gromacs tutorial #158
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@harrytodorov
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I was able to partially complete this issue covering some background, the installation of the wrapper as well as some initial notes on how to run a simulation using the GROMACS simulation engine. Due to the fact, that today's my last day, I won't be able to finish the issue completely.

In the simgromacs.ipynb file, I have left some comments to guide the person, who takes on the task (@pablo-de-andres, @kysrpex and @yoavnash ). I am not quite sure in how much detail though, one should cover the detail behind the wrapper.

@pablo-de-andres pablo-de-andres mentioned this issue Nov 26, 2021
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@pablo-de-andres
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/cib

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Branch already exists

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Gromacs tutorial simphony/docs
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@harrytodorov @pablo-de-andres @yoavnash