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

Xplor-NIH 2023-11-10