def test_make_ndx(self): gromacs_tools.make_ndx(get_fn('tip3p.gro'), 'resname SOL', 'resname SOL', 'index.ndx')
def test_read_xvg(self): xvg = read_xvg(get_fn('energy.xvg'))
def gph_pore(self): trj = md.load(get_fn('nvt_small.trr'), top=get_fn('nvt.gro')) return trj
def water_trj(self): trj = md.load(get_fn('spce.trr'), top=get_fn('water_spce.gro')) return trj
def water_trj(self): trj = md.load(get_fn('tip3p.xtc'), top=get_fn('tip3p.gro')) return trj
def test_hfshear(self, water_trj): xvg = get_fn('energy.xvg') calc_transport.calc_hfshear(xvg, water_trj, temperature=300)
def test_make_ndx(self): gromacs_tools.make_ndx(get_fn('water_spce.gro'), 'resname SOL', 'resname SOL', 'index.ndx')