[gmx-users] Possible error in the gromacs calculation

Mark Abraham Mark.Abraham at anu.edu.au
Sun Apr 1 09:47:16 CEST 2012

On 1/04/2012 5:44 PM, Acoot Brett wrote:
> Dear All,
> For the GROMACS 4.5.5, after installation the test link is 
> unavaliable, thus we cannot run the test.
> For the AMBER, after we install it and run the test, although we can 
> pass most of the tests, we cannot pass all of the tests.
> For GROMACS, can there anything wrong for the calculation, just as if 
> we cannot pass all the test for AMBER?
> For the caluclation itself, in which situation we can get the wrong 
> calculation results? And how should we solve the problems if we the 
> calculation can give wrong results by default?

Unfortunately there is not an effective test set for GROMACS at the 
moment. There is work taking place to get one, but it will not be ready 
before 4.6.

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