[gmx-developers] possible problem in ewald_util.c?
hess at kth.se
Tue Nov 15 13:51:14 CET 2011
The grid contribution we are canceling here is erf(ewc*dr)/dr, right?
On 11/15/2011 01:52 PM, David van der Spoel wrote:
> 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?
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