8000 Possible BUG of enhance sampling perfomed by gpumd+plumed · Issue #619 · brucefan1983/GPUMD · GitHub
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Possible BUG of enhance sampling perfomed by gpumd+plumed #619
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Possible BUG of enhance sampling perfomed by gpumd+plumed#619
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@XIX-YANG
XIX-YANG
opened on May 10, 2024

The results of lammps +plumed cannot be replicated with gpumd+plumed.
This may be due to the incompleteness of the gpumd interface with plumed.
One possible reason is that, the thermostat and barostat need to be modified, as the bias is applied to the system.

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