[gmx-developers] Re: Various integrator questions

[Berk Hess]

Michel Cuendet wrote:

>
>
>> But a more pratical points is that the fast virial calculation 
>> algorithm is one of
>> the reasons why Gromacs is so fast. 
>
>
> The molecualar virial is also fast, because all (large) intramolecular 
> forces cancel out and don't have to be taken ino account. A lot of 
> noise is avoided like this.
>
I thought the molecular might take much more time as much more work might
be required in the innerloops.
But now I think of it, it might only require extra bookkeeping and a 
small performance hit.

It would anyhow require a lot of coding, since currently there is no 
distinction
in the neighborsearching between intra- and intermolecular interactions.

Berk.