| 5:44:23 AM PST - Thu, Jan 10th 2019 |
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Hello everyone,
I got the same error. Here are the sections of my input file :
basis "ao basis"
end
dft
xc b3lyp
disp vdw 2
maxiter 1000
direct
end
md
system ptafinalneb
sd 50000
noshake solute
cutoff 1.0
mwm 3000
msa 3000
end
qmmm
- bq_zone 3.0
link_atoms hydrogen
region qmlink mm
maxiter 50 1000
density espfit
xyz traj
ncycles 1
end
set qmmm:neb_path_limits ptafinalneb_rs.rst ptafinalneb_ps.rst
set qmmm:neb_region qm
set neb:nbeads 7
set neb:stepsize 1.0
set neb:steps 1
task qmmm dft neb
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