you can only specify one mask, but you can have a more complex selection.
Using this method, you can only specify a single force constant though.
for example
restraintmask=':1-492,493-502'
In order to have multiple groups with different force constants, you can
use GROUP input. The manual has more details.
for example
...
ntr=1,
/
restraint group 1
25.0
RES 1 492
END
restraint group 2
20.0
RES 493 502
END
END
On Fri, Oct 8, 2021 at 11:25 AM Sadaf Rani <sadafrani6.gmail.com> wrote:
> Dear All
> I am trying to different positional restraints on residues of protein as
> below:-
> Initial min of our structure
>
> &cntrl
>
> imin=1, maxcyc=100,
>
> ntb = 1,
>
> ntr = 1,
>
> ntpr = 5,
>
> cut = 12.0,
>
> restraint_wt=25.0,
>
> restraintmask=':1-492'
>
> restraint_wt=20.0,
>
> restraintmask=':493-502',
>
> /
>
>
> However; in output I observe only one of the positional restraint is being
> picked up as shown below:-
>
> Frozen or restrained atoms:
> ibelly = 0, ntr = 1
> restraint_wt = 20.00000
> Can you please guide me how should I set the input for both of restraints
> to work? Thanks in advance.
> Regards
> Sadaf
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Received on Fri Oct 08 2021 - 09:00:02 PDT
