[gmx-users] Possible error in the gromacs calculation
acootbrett at yahoo.com
Sun Apr 1 09:44:51 CEST 2012
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?
I am looking forward to getting a reply from you.
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