Hi Mark,
Then can you explain in which situation the calculation could be error and how
to avoid it?
Cheers,
Acoot
________________________________
From: Mark Abraham <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
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.
Mark
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