[gmx-users] Possible error in the gromacs calculation

Acoot Brett acootbrett at yahoo.com
Sun Apr 1 09:51:19 CEST 2012

Hi Mark,
Then can you explain in which situation the calculation could be error and how to avoid it?

 From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org> 
Sent: Sunday, 1 April 2012 5:47 PM
Subject: Re: [gmx-users] Possible error in the gromacs calculation

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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