Hello All,
I am using GROMACS 2.0 for simulating protein systems to study folding.
I would like to know if anyone has created a set of test files (input plus
expected output) using which I can make sure that the GROMACS installation
on my system is ok.
The reason I am asking this is that I obtained very different results
after running MD simulations on SGI/MIPS and Intel pentium III processors.
Although this might well be due to the different internal precisions of
the processors, I would like to make sure that it is not a compilation
issue.
If anyone has observed large differences in MD output from one
processor to another, please do let me know how the results can be
understood.
Thanks,
V Vishal
Dept. of Chemistry
I.I.T Bombay
---