[gmx-users] Brownian dynamics]

Berk Hess gmx3 at hotmail.com
Wed Feb 20 12:33:48 CET 2002

The timestep by itself says nothing in brownian dynamics.
What matters is dt/bd_fric.
In your case bd_fric = 0, which means that mass/tau_t is
used as bd_fric. your tau_t is 0.1 which is very small,
so you'll need a very small timestep.
So there are three options:
1. make the timestep much smaller
2. increase tau_t (mass dependent friction coefficient)
3. set bd_fric to some reasonable value (3000 or such)

I would choose option 2 or 3, depending on if you want
mass dependent friction coefficients.


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