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As GPUMD massively upgrades its features, it will be nice to enable an on-the-fly computation of local order parameters. In essential, a local order parameter is used to identify the presence of different ice phases when one uses GPUMD to perform MD simulations on water/ice systems. Local order parameters can benefit various applications, such as probing ice nucleations. The functional form of order parameters mimics the spherical harmonics functions (more can be found in equations 1 and 2 in the reference paper), which are computed as the angular descriptors for NEP potential. Therefore, it should be very straightforward to may be added in a new "compute" keyword or include it in the "dump" keyword.
As GPUMD massively upgrades its features, it will be nice to enable an on-the-fly computation of local order parameters. In essential, a local order parameter is used to identify the presence of different ice phases when one uses GPUMD to perform MD simulations on water/ice systems. Local order parameters can benefit various applications, such as probing ice nucleations. The functional form of order parameters mimics the spherical harmonics functions (more can be found in equations 1 and 2 in the reference paper), which are computed as the angular descriptors for NEP potential. Therefore, it should be very straightforward to may be added in a new "compute" keyword or include it in the "dump" keyword.
Please consider implementing this feature, and a reference paper can be found here: https://pubs.rsc.org/en/content/articlelanding/2011/cp/c1cp22167a
Thank you all so much.
Best,
Zekun
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