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hainm / amber_things

my notes about Amber
BSD 2-Clause "Simplified" License
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pytraj wish list #6

Closed hainm closed 9 years ago

hainm commented 9 years ago 
import pytraj as pt
import sander

dhlist = []

inp = sander.gas_input(8)

with sander.setup(parm, parm.coords, None, inp):
    for deg in range(0, 180, 20):
        pt.rotate_dihedral(frame, 'phi resrange 2', deg=deg, top=traj.top)
        sander.set_positions(frame.coords)
        ene, frc = sander.energy_forces()
        dhlist.append(ene.dihedral)
hainm commented 9 years ago

done. I know how to do this know.