NVE bug fix #276
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NVE bug fix #276
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fix nve bug
apax/config/md_config.py
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| @@ -53,6 +53,7 @@ class NVEOptions(Integrator, extra="forbid"): | |||
| """ | |||
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| name: Literal["nve"] | |||
| temperature: PositiveFloat = 298.15 # K | |||
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maybe temperature_initialisation to not cause confusion?
M-R-Schaefer
approved these changes
May 14, 2024
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fix nve bug