gmx_beta_backbone_dihedrals_selection

pmlbeta.gmxselections.gmx_beta_backbone_dihedrals_selection(outputfile: str, startresi: int, endresi: int, nterm_ace: bool = True, cterm_nme: bool = True)

Write a selection file for GROMACS containing the backbone torsion angles of a beta-peptide

Parameters:

• outputfile (str) – output file name
• startresi (int) – first residue number
• endresi (int) – last residue number