cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
- if (dyn_ss) call dyn_set_nss
+c if (dyn_ss) call dyn_set_nss
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
energia(23)=evdw_m
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
+ if (dyn_ss) call dyn_set_nss
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
#ifdef MPI
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
ELSE
ind=ind+1
itypj=itype(j)
C distance and angle dependent SS bond potential.
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
+ if (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond - additional check
+ if (ii.gt.nres
+ & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
-c write (iout,*) "eij",eij
+ endif
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)