tbereau

from aqua import *
import matplotlib.pyplot as plt
import operator
# import misc

# Importing the topology of the system from a pdb
system=msystem('solvate.pdb',verbose=True)
# Encoding the info about donors and acceptors for the whole system. -needed
# to compute hbonds-
acc_don_all=system.selection_hbonds('all')

tbereau

brew install gnuplot --cairo --latex --pdf --qt --with-x --without-emacs --wx

tbereau

ATOM      1  C1  LIG O   1      -1.572  -1.974  -1.412  1.00  0.00      O1     
ATOM      2  C2  LIG O   1      -0.873  -1.710  -0.085  1.00  0.00      O1     
ATOM      3  O1  LIG O   1       0.006  -0.848   0.086  1.00  0.00      O1     
ATOM      4  C3  LIG O   1      -1.406  -2.648   0.972  1.00  0.00      O1     
ATOM      5  H1  LIG O   1      -1.800  -3.000  -1.522  1.00  0.00      O1     
ATOM      6  H2  LIG O   1      -2.474  -1.426  -1.590  1.00  0.00      O1     
ATOM      7  H3  LIG O   1      -0.905  -1.801  -2.305  1.00  0.00      O1     
ATOM      8  H4  LIG O   1      -2.463  -2.735   1.032  1.00  0.00      O1     
ATOM      9  H5  LIG O   1      -1.069  -3.613   0.608  1.00  0.00      O1     
ATOM     10  H6  LIG O   1      -1.093  -2.515   1.991  1.00  0.00      O1