[gmx-users] OpenMM

[Mark Abraham]

On 14/04/2010 5:18 PM, PACIELLO GIULIA wrote:
> I dont'know if this is the right way to test that things converge to the
> same value...but I have made an energy minimization on CPU of the two
> output (parallel and serial). I have obtained this results:
>
> FROM PARALLEL OUTPUT
> Potential Energy = -1.6960029e+04
> Maximum force = 1.7282695e+03 on atom 364
> Norm of force = 4.6171844e+02
>
> FROM SERIAL OUTPUT
> Potential Energy = -1.7814945e+04
> Maximum force = 2.1551072e+03 on atom 496
> Norm of force = 2.9537823e+02

They're probably both fine. By "converged" I was referring to an 
equilibrium MD ensemble.

Mark