From 84eca883b4fbaee9cb661ee456b349bc4ae8fd32 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Mon, 19 Sep 2011 12:16:21 +0200 Subject: [PATCH] Fixed a bug in egbOBC and double precission. Change-Id: I016342ebe0f7758ffe0373f906e7095d2c9a1a06 --- src/mdlib/genborn_sse2_double.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/mdlib/genborn_sse2_double.c b/src/mdlib/genborn_sse2_double.c index 1fd1d88cd6..5dbbbe6dad 100644 --- a/src/mdlib/genborn_sse2_double.c +++ b/src/mdlib/genborn_sse2_double.c @@ -817,7 +817,7 @@ calc_gb_chainrule_sse2_double(int natoms, t_nblist *nl, double *dadx, double *dv { for(i=n0;ibRad[k]; + rbi = born->bRad[i]; rb[i] = rbi * rbi * born->drobc[i] * dvda[i]; } } -- 2.22.0