Add tail correction for hoomd #137
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- noticed restart wasn't working
- Using gsd.hoomd.Snapshot to initialize does not retain step information - See glotzerlab/hoomd-blue#1135
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Our initial results from the TraPPE United-Atom methane simulations (`MethaneUA`) had discrepancies on the order of a few percentage points for the density values when comparing MD vs MC simulations. This appears to be a factor due to long range corrections (tail corrections) and how the potential is truncated at the cutoff (abruptly change to 0 once you reach r_cut) or shifted (a constant term is applied to make the value of the potential at r_cut 0). A subproject has been created to further explore this for MethaneUA for all engines that support LRC and shifted potentials. This PR sets up the groundwork for this.
for more information, see https://pre-commit.ci
…ity_study into fix/restart
for more information, see https://pre-commit.ci
…er/reproducibility_study into feat/hoomd-lrc
…to feat/hoomd-lrc
…bility_study into fix/restart
…to feat/hoomd-lrc
…to feat/hoomd-lrc
…to feat/hoomd-lrc
…to feat/hoomd-lrc
for more information, see https://pre-commit.ci
…ity_study into feat/hoomd-lrc
…bility_study into feat/hoomd-lrc
Closed
…to feat/hoomd-lrc
justinGilmer
approved these changes
Oct 18, 2021
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