Fix the modif. kin. en. units bug

ZofiaTr / DFM

DFM is Python based code using diffusion-map directed sampling to explore the Boltzmann distribution. It uses Openmm for molecular dynamics simulation. Currently under development.

MIT License

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Fix the modif. kin. en. units bug #4

Closed ZofiaTr closed 7 years ago

ZofiaTr commented 7 years ago

The inital conditions that were passed in sampler were unitless (xyz): from integrator as xyz.append(x / self.model.x_unit)