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Integrating Longbow and GROMACS/AMBER #1

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jimboid opened this issue Jan 31, 2017 · 3 comments
Open

Integrating Longbow and GROMACS/AMBER #1

jimboid opened this issue Jan 31, 2017 · 3 comments
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@jimboid
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jimboid commented Jan 31, 2017

Ticket relating to the integration of Longbow with MD engines.

@jimboid
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jimboid commented Jan 31, 2017

Leaving a note about running for future reference:

pip install --user jinja2

export PYTHONPATH="${PYTHONPATH}:/home/xxxx/melody/src" in ~/.bashrc

launch with .../examples/longbow_examples/gromacs.py

@jimboid
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jimboid commented Feb 8, 2017

Deleted branch "longbow-gmx" and moved code onto a new branch derived from the "code-quality" branch called "longbow".

This code will need completing before issuing a PR.

@rupertford
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code-quality is now on Master. Apologies for the delay.

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