Test files for gromacs
hema6ik at ccs.iitb.ernet.in
Thu Dec 28 08:23:40 EST 2000
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
If anyone has observed large differences in MD output from one
processor to another, please do let me know how the results can be
Dept. of Chemistry
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