Top Page > Browsing

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

Page: [1]

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

Page: [1]