[gmx-users] doing simplest simulations

Nicolas Schmidt nicolas-schmidt at gmx.de
Thu Aug 9 18:38:20 CEST 2007

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


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