On Fri, Sep 25, 2015, Marcelo Andrade Chagas wrote:
> Minimize
> &cntrl
> imin=1,
> maxcyc=2000,
> ncyc=1000,
> ntb=1,
> igb=0,
> ntr=1,
> cut=10.0
> /
> Hold the 1HZY-A fixed
> 50.0
> RES 1 365
> END
> END
Make sure the "END" statements start in column 1.
>
>
> LOADING THE CONSTRAINED ATOMS AS GROUPS
>
>
> 5. REFERENCE ATOM COORDINATES
>
> defa
> ----- READING GROUP 1; TITLE:
> Hold the 1HZY-A fixed
>
> GROUP 1 HAS HARMONIC CONSTRAINTS 50.00000
> GRP 1 RES 1 TO 365
> Number of atoms in this group = 5193
> ----- READING GROUP 2; TITLE:
> END
>
> rfree: End of file on unit 5
(Groking the above: the program thinks that "END" is the title of a second
restraint group....)
Even easier: use the restraintmask and restraint_wt variables in the &cntrl
namelist. That has a simpler input syntax.
....dac
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Received on Fri Sep 25 2015 - 18:00:03 PDT
