[gmx-users] LINCS warning

Mark Abraham mark.abraham at anu.edu.au
Sat Sep 9 09:15:55 CEST 2006

> Dear all,
> I have a query,
> 1. Are two trajectories comparable if each one of them
> has been run in a different version of gromacs? Eg,
> v3.2 and v3.3.

Define "comparable". If you mean are they sampling the same thermodynamic
ensemble, then the answer is yes if you used the same algorithms. If you
mean are they numerically identical, the answer is no. Round-off errors
from different order of summation, etc. will cause tiny differences that
magnify chaotically.


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