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For example, I run a MD sitlamution with slowing-groth method(continuously reduce CV value during MD simulation) in Vasp, could the results (OUTCAR) of this MD sitlamution be used as training data for DEEPMD? As far as I understand, in the process of enhanced sampling, the fixed atoms may get incorrect force or energy due to the additional fixed force, is that right? |
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I think you can validate it by performing single-point calculations. If different, use the results from single-point calculations. |
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Thank you very much. After my testing, I found that the fixed atoms indeed get incorrect energy due to the additional fixed force on the CV. |
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I think you can validate it by performing single-point calculations. If different, use the results from single-point calculations.