git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
--- a/src/fix_shake.cpp
+++ b/src/fix_shake.cpp
@ -321,6 +321,8 @@ void FixShake::init()

  for (i = 1; i <= atom->nangletypes; i++) {
    if (angle_flag[i] == 0) continue;
+    if (force->angle == NULL)
+      error->all("Angle potential must be defined for SHAKE");

    // scan all atoms for a SHAKE angle cluster
    // extract bond types for the 2 bonds in the cluster