********>Bugfix 41:
Author:Holger Gohlke, Alrun Koller
Date: 02/18/08

Programs: sander

Description: When running GB in connection with NRESPA, energies in the
             first simulation step are not defined.

Fix:  apply the following patch to amber9/src/sander/runmd.f

------------------------------------------------------------------------------
*** runmd.f     Mon Feb 18 12:50:34 2008
--- runmd.f     Mon Feb 18 12:52:44 2008
***************
*** 818,823 ****
--- 818,828 ----
     iprint = 0
     if( nstep == 0 .or. nstep+1 == nstlim ) iprint = 1
     !     TIME_force is started and stopped inside force
+ #ifdef MPI
+    if( initremd ) then
+      irespa = 0
+    end if
+ #endif
     call force(xx,ix,ih,ipairs,x,f,ener(23),vir, &
           xx(l96),xx(l97),xx(l98),xx(l99), qsetup,qpsander, &
              do_list_update)
***************
*** 830,836 ****
        call cnstphwrite(ix(icpresst),icpselres,ix(icptrsct))
     end if
  
!    
  #ifdef MPI
     if ( icfe /= 0 )then
  
--- 835,846 ----
        call cnstphwrite(ix(icpresst),icpselres,ix(icptrsct))
     end if
  
! #ifdef MPI
!    if( initremd ) then
!      irespa = 1
!    end if
! #endif
!   
  #ifdef MPI
     if ( icfe /= 0 )then
  

------------------------------------------------------------------------------
Temporary Workarounds: None