From: Carsten Kutzner <ckutzne@gwdg.de>
Date: Thu, 4 Nov 2010 09:28:38 +0000 (+0100)
Subject: Updated normalization factor
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=44d00fd90175694cf38ef63401b4013c9bc781ae;p=alexxy%2Fgromacs.git

Updated normalization factor
---

diff --git a/src/mdlib/pull_rotation.c b/src/mdlib/pull_rotation.c
index 3236ad170d..d2a134f2a4 100644
--- a/src/mdlib/pull_rotation.c
+++ b/src/mdlib/pull_rotation.c
@@ -420,7 +420,8 @@ static inline real gaussian_weight(rvec curr_x, t_rotgrp *rotg, int n)
 {
     /* norm is chosen such that the sum of the gaussians
      * over the slabs is approximately 1.0 everywhere */
-    const real norm = 0.5698457353514458216;  /* = 1/1.7548609 */
+    /* a previously used value was norm = 0.5698457353514458216 = 1/1.7548609 */
+    const real norm = 0.569917543430618;      /* = 1/1.7546397922417 */
     real       sigma;