On Tue, Aug 30, 2022, Osman, Roman via AMBER wrote:
>
>It looks like to makeANG_RST is dimensioned to 50,000 atoms.
>I have a large system with about 16,000 protein atoms and about 55,000
>atoms in lipids.
>I would like to use makeANG_RST to define torsional restraints, but it
>stops after having read the first 50,000 atoms and the rest it neglects.
Go to amberxx_src/AmberTools/src/nmr_aux/prepare_input, and edit the
makeANG-RST.c file. You might want to increase the MAX_ATOMS and MAX_CONS
variables (lines 26-28). Then rerun "make install" from the
amberxx_src/build folder.
...good luck...dac
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Received on Tue Aug 30 2022 - 14:30:05 PDT
