Changeset 4fd4338 for init_molecule.f

Timestamp:

09/24/08 15:27:04 (16 years ago)

Author:

sandipan <sandipan@…>

Branches:

master

Children:

ba939c7

Parents:

c076b43

Message:

Array index overrun in if statements with "and" and "or" operators fixed

Also, when Lund force field is used, omega angles are declared as
fixed variables in init_molecule.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@18 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• init_molecule.f (modified) (1 diff)

init_molecule.f

@@ -105 +105 @@
  2       write(*,*) ' '
          
+! If Lund force field is in use, keep omega angles fixed
+      if (ientyp.eq.2) then
+         do iv=1,nvrml(ntlml)
+            if (nmvr(iv).eq.'omg') then
+                print *, 'Fixed variable ',iv,nmvr(iv),vlvr(iv)
+                fxvr(iv)=.true.
+            endif
+         enddo
+      endif
+
 !     -------------------- get: nvr,idvr, vlvr, olvlvr
          nvr = 0