git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6499 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-07-01 15:38:33 +00:00
parent 32a2028114
commit f19afbe481
3 changed files with 123 additions and 99 deletions
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@ -174,7 +174,7 @@ void PPPM::init()
      error->all("Bad TIP4P bond type for PPPM/TIP4P");
    double theta = force->angle->equilibrium_angle(typeA);
    double blen = force->bond->equilibrium_distance(typeB);
-    alpha = qdist / (2.0 * cos(0.5*theta) * blen);
+    alpha = qdist / (cos(0.5*theta) * blen);
  }

  // compute qsum & qsqsum and warn if not charge-neutral