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Hydrogen Mass Repartitioning #125

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JohannesKarwou opened this issue Feb 8, 2024 · 0 comments
Open

Hydrogen Mass Repartitioning #125

JohannesKarwou opened this issue Feb 8, 2024 · 0 comments

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@JohannesKarwou
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@akaupang, what do you think about using HMR directly as implemented in OpenMM? (http://docs.openmm.org/latest/userguide/application/02_running_sims.html, see Section 3.6.7)

createSystem(hydrogenMass=4*amu)

in the openmm_run.py file? I think that could be quite easy to implement
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@JohannesKarwou