[gmx-users] too long a simulation.
Mark.Abraham at anu.edu.au
Mon May 29 09:55:37 CEST 2006
karamyog singh wrote:
> Dear gromaxers, I havea system of 6500 atoms. Gromacs shows that the
> simulation will take 8 hrs to complete the simulation. Is my system that
> large? The system is 15x15x15 units cells of Fe. so the the total box
> size is 4.305. I have tken cu-offs for LJ as 1.55. There is only LJ
> interaction. rslist is 1.55 too.
For one simulation timestep, that runtime is too large. For 10^8
timesteps it's too small. Runtime will be approximately linear with the
number of timesteps.
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