Good afternoon!
I'm trying to run a simulation using LES with noe restraints. I have
prepared topology and coordinate files for LES, restraints for LES. But an
error occurs when reading the topology file:
* NOT FOUND **%**FLAG BOND_FORCE_CONSTANT*
But it's definitely in our file:
….
17474 17477 17480 17483
*%FLAG BOND_FORCE_CONSTANT*
%FORMAT(5E16.8)
0.34000000E+03 0.34000000E+03 0.43400000E+03 0.36700000E+03
0.36700000E+03
0.34000000E+03 0.34000000E+03 0.34000000E+03 0.55300000E+03
0.43400000E+03
0.36700000E+03 0.36700000E+03 0.36700000E+03 0.36700000E+03
0.36700000E+03
…
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
We tried different topology file formats (.top, .parm, .prmtop, .parm7), it
didn't help.
We also tried sander.LES.MPI and just sander.LES, but it still doesn't
work.
What could be the problem?
Thanks a lot!
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Received on Mon Feb 03 2025 - 05:00:01 PST
