gmxio.py File Reference

Go to the source code of this file.

Classes
class	src.gmxio.ITP_Reader
	Finite state machine for parsing GROMACS force field files. More...
class	src.gmxio.GMX
	Derived from Engine object for carrying out general purpose GROMACS calculations. More...
class	src.gmxio.Liquid_GMX
class	src.gmxio.Lipid_GMX
class	src.gmxio.AbInitio_GMX
	Subclass of AbInitio for force and energy matching using GROMACS. More...
class	src.gmxio.BindingEnergy_GMX
	Binding energy matching using Gromacs. More...
class	src.gmxio.Interaction_GMX
	Interaction energy matching using GROMACS. More...
class	src.gmxio.Moments_GMX
	Multipole moment matching using GROMACS. More...
class	src.gmxio.Vibration_GMX
	Vibrational frequency matching using GROMACS. More...
class	src.gmxio.Thermo_GMX
	Thermodynamical property matching using GROMACS. More...

Namespaces
	src.gmxio
	forcebalance.gmxio
	GROMACS input/output.

Functions
def	src.gmxio.edit_mdp (fin=None, fout=None, options={}, defaults={}, verbose=False)
	Read, create or edit a Gromacs MDP file. More...
def	src.gmxio.write_ndx (fout, grps, fin=None)
	Create or edit a Gromacs ndx file. More...
def	src.gmxio.parse_atomtype_line (line)
	Parses the 'atomtype' line. More...
def	src.gmxio.rm_gmx_baks (dir)

Variables
	src.gmxio.logger = getLogger(__name__)
list	src.gmxio.nftypes = [None, 'VDW', 'VDW_BHAM']
	VdW interaction function types. More...
list	src.gmxio.pftypes = [None, 'VPAIR', 'VPAIR_BHAM']
	Pairwise interaction function types. More...
list	src.gmxio.bftypes = [None, 'BONDS', 'G96BONDS', 'MORSE']
	Bonded interaction function types. More...
list	src.gmxio.aftypes
	Angle interaction function types. More...
list	src.gmxio.dftypes = [None, 'PDIHS', 'IDIHS', 'RBDIHS', 'PIMPDIHS', 'FOURDIHS', None, None, 'TABDIHS', 'PDIHMULS']
	Dihedral interaction function types. More...
dictionary	src.gmxio.fdict
	Section -> Interaction type dictionary. More...
dictionary	src.gmxio.pdict
	Interaction type -> Parameter Dictionary. More...