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0.13.4 - Barostat/External Force Bugfix, Restart Robustness

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@Lnaden Lnaden released this 27 Nov 17:04
0.13.4
37c6cc6
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Bug fixes

  • Fixed implementation bug where CustomExternalForce restraining atoms to absolute coordinates caused an issue when a Barostat was used (#310)

Enhancements

  • MCMC Integrators now attempt to re-initialize the Context object on the last restart attempt when NaN's are encountered. This has internally been shown to correct some instances where normally resetting positions does not work around the NaN's. This is a slow step relative to just resetting positions, but better than simulation crashing.
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