[gmx-users] Again DispCorr

[Erik Lindahl]

A. und B. Nick wrote:

>
> Hi,
>
> thanks for your answer.
>
> >You probably don't want any skewing, so the last three (off->diagonal)
> >elements of ref_p should be 0. It won't change
> >things significantly, though, since we're talking orders of magnitude...
>
> I want to allow skewing. In this case: Is it correct to apply the long 
> range correction pressure only in the normal directions ?


Yes. The long-range correction is a scalar value, which we derive under 
the assumption that the system is isotropic
and homogenous, so it should only be applied to the diagonal terms. But 
it's important to remember the isotropic/homogenous
approximation; systems like membranes are quite far from isotropic...

Cheers,

Erik