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

From: David A Case <>
Date: Fri, 23 Jan 2015 08:24:59 -0500

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.


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Received on Fri Jan 23 2015 - 05:30:02 PST
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