platforms/reference/include/ReferenceKernels.h · a5e42f57289b654368ba91183cb8f4a3649a5f68 · tsoc / openmm

Improved temperature reporting for Drude particles (#3486) · a5e42f57

Peter Eastman authored Mar 01, 2022

* DrudeLangevinIntegrator has getSystemTemperature()

* DrudeNoseHooverIntegrator has getSystemTemperature()

* StateDataReporter reports system temperature for Drude systems

* Fixed incorrect return type

a5e42f57

ReferenceKernels.h 69.3 KB

Replace ReferenceKernels.h