--- gromacs-3.2.1/src/gmxlib/calch.c.orig 2004-01-23 12:23:13.000000000 -0500 +++ gromacs-3.2.1/src/gmxlib/calch.c 2004-11-18 09:43:28.000000000 -0500 @@ -103,7 +103,8 @@ void calc_h_pos(int nht, rvec xa[], rvec xh[]) { -#define alfaH (DEG2RAD*109.5) +#define alfaH (acos(-1/3.0)) /* 109.47 degrees */ +#define alfaHpl (2*M_PI/3) /* 120 degrees */ #define distH 0.1 #define alfaCOM (DEG2RAD*117) @@ -181,8 +182,8 @@ break; case 3: /* two planar hydrogens, e.g. -NH2 */ for(d=0; (d