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Example: Run Langevin Dynamics

Note that Langevin dynamics is carried out for all selected
particles. In the example below,
RBUF is set to zero. This ensures that the Langevin
dynamics is carried out for all particles.
No updates of the Langevin boundary determination
are necessary. Thus, the ILBFrq parameter is set to the
number of steps (only one update at the start).
A coordinate trajectory file is written every
5 steps.
vector do ( fbeta = 6.657235 ) ( segid bute and resid 1 )
set seed=71403814. end
dynamics langevin
timestep=0.001 nstep=2500 ilbfrq=2500
tbath=300. iasvel=maxwell rbuf=0.0 origin=( 0. 0. 0. )
trajectory=langtest1.dat nsavc=5
end

*Xplor-NIH 2024-06-11*