dynamic SS from old Maurizio's code

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 21ac2a7..90a49b7 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -131,6 +131,11 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+cmc
+cmc Sep-06: egb takes care of dynamic ss bonds too
+cmc
+      if (dyn_ss) call dyn_set_nss
+
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
 #ifdef MPI
@@ -1552,6 +1557,7 @@ C
       include 'COMMON.IOUNITS'
       include 'COMMON.CALC'
       include 'COMMON.CONTROL'
+      include 'COMMON.SBRIDGE'
       logical lprn
       evdw=0.0D0
 ccccc      energy_dec=.false.
@@ -1580,6 +1586,10 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
+            IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+              call dyn_ssbond_ene(i,j,evdwij)
+              evdw=evdw+evdwij
+            ELSE
             ind=ind+1
             itypj=itype(j)
 c            dscj_inv=dsc_inv(itypj)
@@ -1689,6 +1699,7 @@ C Calculate angular part of the gradient.
 #else
             call sc_grad
 #endif
+            ENDIF    ! dyn_ss            
           enddo      ! j
         enddo        ! iint
       enddo          ! i