[gmx-users] gromacs 3.3.3 and gromacs 4.5.5

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 15 02:20:21 CET 2012

On 15/03/2012 12:05 PM, Wholly Peach wrote:
> Dear All,
> For the gromacs 3.3.3 and gromacs 4.5.5, for regular protein molecular 
> dynamics simulation, will you please tell me the possible difference 
> on their calculated results?

In principle, not very much difference in results. Big differences in 
speed in parallel. See 
http://www.gromacs.org/About_Gromacs/Release_Notes for some details.


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