Prasanta Bandyopadhyay prasanta13
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| """ | |
| (c) 2013, 2019, 2022 Marius Retegan | |
| License: BSD-2-Clause | |
| Description: Create a .cube file of the molecular electrostatic | |
| potential (MEP) using ORCA. | |
| Run: python mep.py basename npoints nprocs (e.g. python mep.py water 40 2). | |
| Arguments: basename - file name without the extension; | |
| this should be the same for the .gbw and .scfp. | |
| npoints - number of grid points per side | |
| (80 should be fine) |
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| import numpy as np | |
| from math import sqrt | |
| scaling = False | |
| # Implements Kabsch algorithm - best fit. | |
| # Supports scaling (umeyama) | |
| # Compares well to SA results for the same data. | |
| # Input: | |
| # Nominal A Nx3 matrix of points |