[gmx-users] MD simulation on 1 and 4 nodes

[Alexander Zuev]

Christoph Freudenberger wrote:

> Do you have several 'GLU' residues in your protein and did you use
> -sort -shuffle with grompp for the np4 job?
>

I did not use -sort -shuffle with grompp.
The difference in output actually arises due to small initial differences
in forces (all initial coordinates and velocities are the same).
The question is: How long schould be my MD simulations with different
initial conditions in order to obtain the same average structures?