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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