[gmx-users] timestep

[Anton Feenstra]

Rainer Boeckmann wrote:
> 
> maybe that's the problem. I did in fact only change the timestep. But: how do
> parameters like nstlist affect the energies at step 0? The kinetic energy at step
> 0 is different fot two runs starting from the same gro-file but with different
> delta t. Thought these parameters were only important for later steps...
> Thanks a lot,

I can't see any relation between nstlist and properties at step 0,
but dt will actually affect these. The reason is that in the trajectory
(or .gro file) coordinates are stored at whole time steps and velocities
at half. Changing the timestep will change the 'interval' between the
time of the velocities and the coordinates. This might give rise to some
artefacts...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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