On Mon, Jan 15, 2024, Kari Gaalswyk via AMBER wrote:
>
>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:
>
> 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
A few ideas that *might* help:
1. The use of "&end" to end a namelist input is way outdated. Try using "/"
instead. (Most compilers still accept "&end", but some might not.)
2. Namelist list originally required a space in column 1. Like point 1
above, most compilers will not enforce this, but it's worth a try.
3. Add "LISTIN=POUT" to you directives. This will print out details about
how the code is interpreting your restraints. But it looks like no
restraints are being read. Fiddle with the input file in various ways to
see if you can figure out why. Compare carefully the RST file you used
earlier in a "similar" calculation -- that might help.
...good luck...dac
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Received on Wed Jan 17 2024 - 09:00:02 PST
