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It seems that Intermol expects a total of five coefficients for the improper harmonic dihedral. This creates a problem when reading a lammps file if only four are supplied. At least this link indicates there can be an arbitrary number of dihedral coefficients (ki).
I'm guessing that a simple solution might be to set the coefficients to 0 if there are less than 5 for the remaining coefficients. However, I am not an expert with force fields so any feedback would be appreciated?
Here is the error:
File "/mnt/d/jbrown/Documents/Code/Python_Code/InterMol/intermol/forces/forcefunctions.py", line 142, in create_kwds_from_entries
print entries[offset+i];
IndexError: list index out of range
The text was updated successfully, but these errors were encountered:
It seems that Intermol expects a total of five coefficients for the improper harmonic dihedral. This creates a problem when reading a lammps file if only four are supplied. At least this link indicates there can be an arbitrary number of dihedral coefficients (ki).
https://lammps.sandia.gov/doc/dihedral_fourier.html
I'm guessing that a simple solution might be to set the coefficients to 0 if there are less than 5 for the remaining coefficients. However, I am not an expert with force fields so any feedback would be appreciated?
Here is the error:
The text was updated successfully, but these errors were encountered: