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

[Anton Feenstra]

Christoph Freudenberger wrote:
[...]
> Do you have several 'GLU' residues in your protein and did you use
> -sort -shuffle with grompp for the np4 job?
> 
> If so, you might see different 'GLU' residues as resnumber 2 due to
> the resorting the molecule for optimal parallel performance.

No - sorting is for molecules, not residues.


-- 
Groetjes,

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