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

David van der Spoel spoel at xray.bmc.uu.se
Tue Nov 15 13:52:29 CET 2011


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?

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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