mdpy.io.CharmmTopparParser#
- class mdpy.io.CharmmTopparParser(*file_path_list)[source]#
-
Methods
__init__(*file_path_list)parse_par_file(file_path)Data info: - BONDS: V(bond) = Kb(b - b0)**2; - Kb: kcal/mole/A**2 - b0: A - ANGLES: V(angle) = Ktheta(Theta - Theta0)**2; - Ktheta: kcal/mole/rad**2 - Theta0: degrees DIHEDRALS: V(dihedral) = Kchi(1 + cos(n(chi) - delta)) - Kchi: kcal/mole - n: multiplicity - delta: degrees IMPROPER: V(improper) = Kpsi(psi - psi0)**2; - Kpsi: kcal/mole/rad**2 - psi0: degrees NONBONDED: V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] - epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) - Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
parse_top_file(file_path)parse_toppar_file(file_path)Attributes
parameters