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allow jaxmd to read in saved momenta and NH state #146

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M-R-Schaefer opened this issue Jun 26, 2023 · 2 comments
Closed

allow jaxmd to read in saved momenta and NH state #146

M-R-Schaefer opened this issue Jun 26, 2023 · 2 comments
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enhancement New feature or request

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@M-R-Schaefer
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For NPT simulations it common to do a short NVT equilibration run first. Therefore we need to be able to read in the momenta of the input structure. Further, if we want to restart a simulation we need to implement reading in the last momenta, too, as well as the NHC state.
@M-R-Schaefer M-R-Schaefer added the enhancement New feature or request label Jun 26, 2023
@M-R-Schaefer
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Momenta are read in #150 , NHC state not yet

@M-R-Schaefer
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will be closed by #208

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@M-R-Schaefer