| 2:05:42 AM PDT - Tue, Apr 10th 2012 |
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a question about QMMM NEB Calculation
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Hello everyone,
Here is an example(from documentation) about QMMMM NEB Calculation:
memory total 1500 Mb
start cloh
permanent_dir ./perm
scratch_dir ./data
charge -1
basis "ao basis"
* library "6-31+G*"
end
dft
mult 2
XC b3lyp
iterations 5000
end
md
system cloh_neb
cutoff 1.0
end
qmmm
bqzone 10.0
region solvent
maxiter 1000
ncycles 1
density espfit
end
set qmmm:neb_path_limits cloh_rs.rst cloh_ps.rst
set neb:nbeads 10
set neb:stepsize 1.0
set neb:steps 5
task qmmm dft neb
My question is how to get cloh_rs.rst and cloh_ps.rst file, that is, if I want to get these .rst files , what calculation should I do.
Thanks for your attention
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