prng and not prng_32 for gfortran

[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 03a7825..156ef66 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
@@ -4266,7 +4277,12 @@ c        write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
 c     &    dhpb(i),dhpb1(i),forcon(i)
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+cmc        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+c          if (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond
+        if (.not.dyn_ss.and.
+     &   ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then 
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
 cd          write (iout,*) "eij",eij
@@ -8187,7 +8203,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC