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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
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
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.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
logical lprn
evdw=0.0D0
ccccc energy_dec=.false.
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)
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)
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
#else
call sc_grad
#endif
+ ENDIF ! dyn_ss
enddo ! j
enddo ! iint
enddo ! i
enddo ! j
enddo ! iint
enddo ! i