[gmx-users] Brownian dynamics]

[Michel Fodje]

On Wed, 2002-02-13 at 14:38, David van der Spoel wrote: 
> 
> Isn't a timestep of 1 ps a bit much? Try 0.005 (5 fs)
> 
I tried a timestep of 0.005 but the result was the same.  Even 0.001 did
not help. 

Maybe I should mention that I also get a warning at the beginning which
says 

step 0Warning: 1-4 interaction at distance larger than 1
These are ignored for the rest of the simulation
turn on -debug for more information

after which the simulation continues, but with NaN energies in the
output file 

Michel