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

[Anton Feenstra]

Alexander Zuev wrote:
[...]
> 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?

If you're lucky, microsecons, but for a protein probably at least
several miliseconds!


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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