Dear Prof Case,
Thanks for help. I tried with xmin minimser, with ntmin=3, and it is
working and is generating out_rst1, out_rst2....Is there any way to control
the output verbosity? I used xmin_verbosity=1, but it gives same as default
(xmin_verbosity=0). I have used following input which runs fine.
&cntrl
imin=1, maxcyc=10,
ntb=1,ntmin =3,
ntf=1, ntc=2,drms=1.0E-2,
cut=8.0, ntwr=-1, ntpr=1,
ifqnt=1,
/
&lmod
lbfgs_memory_depth =5,
xmin_verbosity=1,
/
&qmmm
qmmask='.5451,6358-6386,6431-6462',
qmcharge=0,
qm_theory='EXTERN',
spin = 2,
qmcut=8.0,
writepdb = 1,
qm_ewald = 0,
/
&orc
method = 'b3lyp',
basis = '6-31g',
num_threads = 16,
maxcore = 4096,
maxiter = 999,
convkey = 'NORMALSCF',
/
On Fri, Jan 23, 2015 at 3:24 PM, David A Case <case.biomaps.rutgers.edu>
wrote:
> On Fri, Jan 23, 2015, Kshatresh Dutta Dubey wrote:
> >
> > I am doing QM/MM optimization using ORCA/amber interface. I want to save
> > the structure at each optimizations cycle but it overwrites the previous
> > optimized structure in 'old.orc_job.dat' and 'orc_job.ges'. I want to
> save
> > the structure and output at every optimizations cycle. Is it possible to
> do
> > with XMIN or lmod minimiser using &lmod namelist?
>
> Setting ntwr = -1 should do this (p 293 of the manual). I don't have any
> experience with this using xmin, so try a short run to see. Let us know if
> this fails--that would be something that should be fixed.
>
> ....dac
>
>
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>
--
With best regards
************************************************************************************************
Kshatresh Dutta Dubey
Post Doctoral Researcher,
Lise Meitner Center for Computational Quantum Chemistry
Hebrew University of Jerusalem Israel
Jerusalem, Israel
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Received on Fri Jan 23 2015 - 10:30:03 PST
