diff --git a/examples/oniomxs_example.py b/examples/oniomxs_example.py index 3ceff86..8308c35 100644 --- a/examples/oniomxs_example.py +++ b/examples/oniomxs_example.py @@ -7,9 +7,9 @@ ll_wrapper = mm_wrapper.OpenMMWrapper(sys_info='water.pdb') # instantiate an OniomXS object, setting Rmin and Rmax to be different values -p1 = qmmm.PAP(hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=3.5, Rmax=4.0) -p2 = qmmm.PAP(hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=3.5, Rmax=4.5) -p3 = qmmm.PAP(hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=4.0, Rmax=5.0) +p1 = qmmm.PAP('Oniom-XS', hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=3.5, Rmax=4.0) +p2 = qmmm.PAP('Oniom-XS', hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=3.5, Rmax=4.5) +p3 = qmmm.PAP('Oniom-XS', hl_wrapper, ll_wrapper, sys_info='water.pdb', Rmin=4.0, Rmax=5.0) # partition the QM and buffer zone atoms p1.find_buffer_zone() @@ -35,5 +35,3 @@ - -