On Tue, Aug 02, 2011, Kamali Sripathi wrote:
>
> * &cntrl*
> * nmropt=1,*
> * imin=1, ntx=1, irest=0, ntpr=50, ntf=1, ntb=1,*
> * cut=9.0, nsnb=10, ntr=1, maxcyc=1000, ncyc=500, ntmin=1,*
> * &end*
> *Group input for DNA restraints: 25 kcal/mol.*
> * 25.0*
> *RES 1 73*
> *END*
> *END*
> *DISANG=DISANG*
The group information (for ntr=1) comes *after* the file redirection commands
(like DISANG). See section 2.5 of the Amber11 Users' Manual.
....dac
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Received on Tue Aug 02 2011 - 06:00:03 PDT
