if (havebond) then
#ifndef CLUST
#ifndef WHAM
- if (dyn_ssbond_ij(i,j).eq.1.0d300) then
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_FORM",totT,t_bath,i,j
- endif
+c if (dyn_ssbond_ij(i,j).eq.1.0d300) then
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_FORM",totT,t_bath,i,j
+c endif
#endif
#endif
dyn_ssbond_ij(i,j)=eij
dyn_ssbond_ij(i,j)=1.0d300
#ifndef CLUST
#ifndef WHAM
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_BREAK",totT,t_bath,i,j
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_BREAK",totT,t_bath,i,j
#endif
#endif
endif
& +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
& +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
enddo
- do k=i,j-1
- do l=1,3
- gvdwc(l,k)=gvdwc(l,k)+gg(l)
- enddo
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)
enddo
return
#endif
enddo
+c CRC this part of code is not clean,
+c dyn_ss will not work with contrains
+
if (diff.gt.0) then
do i=1,diff
ihpb(nhpb+i)=ihpb(nss+i)
enddo
else if (diff.lt.0) then
do i=diff,-1
+ if(nss+i.gt.0.and.nhpb+i.gt.0) then
ihpb(nss+i)=ihpb(nhpb+i)
jhpb(nss+i)=jhpb(nhpb+i)
forcon(nss+i)=forcon(nhpb+i)
dhpb(nss+i)=dhpb(nhpb+i)
+ endif
enddo
endif