[AMBER] How to save structure at every minimisation/optimization cycle

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From: Kshatresh Dutta Dubey <kshatresh.gmail.com>
Date: Fri, 23 Jan 2015 12:09:26 +0200

Dear Users,

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?
Please suggest me, I will be grateful for your suggestions.

Thanks and regards
Kshatresh
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Received on Fri Jan 23 2015 - 02:30:02 PST