AlexandriaChemistry/ACT

Add features to simulate

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#126 opened on Feb 15, 2023

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enhancementhelp wanted

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Description

It would be good to be able to use Drude particles with mass and separate temperature in the simulate module. It could be controlled by a simple flag to give the particles a mass. However, to use the integrator as it is in OpenMM we need temperature coupling which may be complicated.

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