On Tue, Mar 31, 2015, James Starlight wrote:
> yes
> and what those options from the mdin.in file are do?
> &wt
> type='DISAVI' istep1=1, istep2=10, value1=0, value2=0.0,
> &end
>
> here exactly difference between amber 12 and amber 14: because in the
> latter &wt is placed within new disang.rst file in comparison to
> amber-12 (which I'm using!)
Sorry: I might have been confusing before. The &wt namelists go into the
mdin file, where as the &rst namelist go into the DISANG file.
See the examples in $AMBERHOME/test/nmr.
...dac
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Received on Tue Mar 31 2015 - 09:30:03 PDT
