Hi, I'm doing a comparison in the aspect of speed between gromacs and an
other MD-simulation-program, that isn't providing all the diffrent
options of gromacs.
My problem is, that the results I got from the simulations with gromacs
aren't reasonable. E.g negative pressure and zero kelvin or ridiculously
high pressure and temperature. The simulations are running more or less
fine (though they are too fast ;-) ), but if the results are rubbish I
can't say anything 'bout the speed at all...
Of course I'm assuming I did a terribly stupid mistake, so I'm asking
you to take a look at my files (added all necessary ones) and correct me
(they are less big than you might emagine, resulting from the pretty
simple molecules I'm buidling up)
Thanks in advance
Nicolas
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