[gmx-developers] possible problem in ewald_util.c?

[Berk Hess]

No.
The grid contribution we are canceling here is erf(ewc*dr)/dr, right?

Berk

On 11/15/2011 01:52 PM, David van der Spoel wrote:
> Hi,
>
> I just stumbled over this piece of code in the ewald correction routine:
>
>               rinv   = gmx_invsqrt(dr2);
>               rinv2  = rinv*rinv;
>               dr     = 1.0/rinv;
>               v      = gmx_erf(ewc*dr)*rinv;
>               vc     = qqL*v;
>
>
> Shouldn't that be an erfc rather than an erf?
>
>