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geomeTRIC

Geometry optimization code that includes the TRIC coordinate system

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8

Last push

64mo ago

Recent commits

Latest commits.

Merge pull request #125 from CRingrose94/v_sites_modeller
ada165eLee-Ping Wang68mo ago
Added energy and gradient test cases for virtual sites; applied v-sites to all forcefield inputs
13ca2b9CRingrose9468mo ago
Forced n_virtual_sites to always be initialised for later comparison
cc449afCRingrose9469mo ago
Proof of concept: Addition of virtual sites to OpenMM system in engine.py
f7c912fCRingrose9469mo ago
Pin Sphinx and sphinxcontrib-ansi versions.
5d8eadaLee-Ping Wang69mo ago

Dummy commit to requirements.txt

270d393Lee-Ping Wang69mo ago

Try to get ANSI colors working on readthedocs

48b4084Lee-Ping Wang69mo ago

Undo docs experimentation

678d1e8Lee-Ping Wang69mo ago

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