Utils.gaussian_esp module¶
Description¶
This module defines the ParaMol.Utils.gaussian_esp.GaussianESP that contains function to extract an ESP potential from a gaussian output file so that it can be used as
input for RESP calculations in ParaMol.
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class
ParaMol.Utils.gaussian_esp.GaussianESP(conformations=None, grids=None, esps=None)¶ Bases:
object-
static
gaussian_read_log(log_file)¶ Method that reads the output of a gaussian ESP calculation.
- Parameters
log_file (str) – Path to the Gaussian output file.
- Returns
conformation, grid, esp
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read_log_files(files_names)¶ Method that reads multiple files that correspond to the output of a gaussian ESP calculation.
- Parameters
files_names (str or list of str) – Path(s) to Gaussian output files.
- Returns
conformations (np.array, shape=(n_conformations,n_atoms,3)) – Array with conformations.
grids (np.array, shape=(n_conformations,n_esp_point,3)) – Array with grid points.
esps (np.array, shape=(n_esp_points,3)) – Array with electrostatic potential values.
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write_esp_paramol_format()¶ Method that writes ESP files in ParaMol format.
- Returns
True if everything run smoothly.
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static