I would try removing any blank lines, and put the &wt on a separate line
from iat.
If that doesn't work, send both the working and non working files.
Also, it can be challenging to use both position and dihedral restraints.
Make sure you know if there are any competing restraints.
You aren't likely to need so many minimization cycles.
On Mon, Jan 15, 2024, 2:35 PM Kari Gaalswyk via AMBER <amber.ambermd.org>
wrote:
> Hello,
>
> I am trying to apply torsion restraints throughout the system, and the
> restraints are not being recognized during the minimization phase. I used
> makeANG_dist to create the RST file, and the min.in file is below:
>
> energy minimization stage 1
> &cntrl
> imin=1, maxcyc=50000, ncyc=25000,
> cut=9.0, ntb=1,
> ntc=1, ntf=1,
> ntpr=10,
> ntr=1, nmropt=1,
> restraintmask=':1-242',
> restraint_wt=10.0
> /
> &wt type='END'/
> DISANG=RST
>
> In the output file, it shows that the restraints are not being recognized
> but that the file is:
>
>
> --------------------------------------------------------------------------------
> 3. ATOMIC COORDINATES AND VELOCITIES
>
> --------------------------------------------------------------------------------
>
> default_name
> begin time read from input coords = 0.000 ps
>
>
>
> Begin reading energy term weight changes/NMR restraints
> WEIGHT CHANGES:
> ** No weight changes given **
>
> RESTRAINTS:
> Requested file redirections:
> DISANG = RST
> Restraints will be read from file: RST
> Here are comments from the DISANG input file:
>
> ** No restraint defined **
>
> Done reading weight changes/NMR restraints
>
> The RST file looks like this:
>
> &rst iat = 34,36,37,43,
> r1 = -100.0, r2 = -80.00000, r3 = -40.00000, r4 = -20.0,
> rk2 = 10, rk3 = 10,
> &end
>
> &rst iat = 36,37,43,45,
> r1 = -100.0, r2 = -80.00000, r3 = -40.00000, r4 = -20.0,
> rk2 = 10, rk3 = 10,
> &end
>
> I have followed a similar protocol before for distance restraints and had
> no problem (restraints were seen in .out file and distances constrained
> accordingly).
>
> Cheers,
> Kari Gaalswyk
> University of Denver
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>
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Received on Mon Jan 15 2024 - 13:00:02 PST
