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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 2024-09-13