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OpenMM Minimization

L-BFGS Minimization Using OpenMM.


Usage: ffxc MinimizeOpenMM [-h] [-e=1.0] [-I=Unlimited] files...
Run OpenMM Accelerated L-BFGS minimization on a system.
    files...                Atomic coordinate files in PDB or XYZ format.
-e, --eps=1.0               Convergence criteria.
-h, --help                  Print this help message.
-I, --iterations=Unlimited  Number of minimization steps.