Autodesk / Autodesk/molecular-design-toolkit
Temperatures too hot for OpenMM langevin
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bug
- Dominant language
- Python
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- 174
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- 37
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Description
We measure temperatures are 10-20 degrees over the requested value for the OpenMM test cases (see tutorial 2 and example 1). This is likely a problem with our thermometer rather than a problem with the thermostat.
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