On Thu, Apr 12, 2018, Karolina Mitusińska (Markowska) wrote:
>
> Here is how my script looks like:
> &cntrl
> imin=0,
...
> nmropt=1,
> /
> the rest of the system restraint
> 5
> RES 1 374
> END
> END
> &wt type='END', /
> DISANG=dist.RST
It's far easier (and should be possible here) to use the restraint_wt
and restraintmask variable in the cntrl namelist, rather than having a
separate group restraint section. If you do need the group restraint
section, I think it needs to come last in the input file.
>
> And what should I put in the dist.RST file?
> Right now I have multiple lines like that:
>
> &rst restraint = "distance( (5931) (1417) )" /
Please consult section on "Distance, angle and torsional restraints" in
the Reference Manual. Since it looks like you know the atom numbers
involved in the distance restraints you want, it should be easy to add
in information (in the proper format) for what target distance you want,
and how strong the restraint should be, etc.
For some purposes, it is easier to create a simpler file, and use the
makeDIST_RST script to convert it into a dist.RST file. Consult the
Reference Manual for details.
....good luck....dac
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Received on Thu Apr 12 2018 - 10:00:02 PDT
