[gmx-users] initial velocities Langevin dynamics
omermar at gmail.com
Wed Mar 11 14:11:48 CET 2009
> Thus I am a bit confused about it!
> I'm confused about the manual comment about only being meaningful with the
> MD integrator, but we'll have to wait until someone who knows something
> about LD can post!
For LD, the velocities will (should) get rescaled by the random thermal
noise, that is- by the Langivin thermostat.
With MD, the thermostat works like friction (positive or negative friction).
So you see, that for LD, an initial velocity of zero should next be changed
by the thermostat, while for MD the rescaling shouldn't work for zero.
Koby Levy research group,
Weizmann Institute of Science.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users