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How to calculate the melting point of a compound using the MD simulations?
Date: 2021/09/17 10:39
Name: Xuemei Zhang   <saxuemei@mail.ustc.edu.cn>



Dear OpenMx developer,

I am trying to calculate the melting point of a compound using the MD simulations. In principle, we should use the NPT ensemble. However, the OpenMX code only have the NVE and NVT ensembles. Would you please show me how to perform the melting point calcultions using the code? Thank you very much!


Best regards,

Xuemei Zhang
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Re: How to calculate the melting point of a compound using the MD simulations? ( No.1 )
Date: 2021/09/18 12:01
Name: T. Ozaki

Hi,

Though I have never tried to calculate melting point of compounds,
thermodynamic integration methods seem to perform NVT molecular dynamics as discussed in
https://doi.org/10.1063/1.1740409
https://doi.org/10.1103/PhysRevB.99.184103
https://doi.org/10.1103/PhysRevLett.74.1823

I hope you can get some hints from these references.

Regards,

TO
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