source/unres/src-HCD-5D/a

   1 c Restraints from contact prediction
   2           dd=dist(ii,jj)
   3           if (constr_dist.eq.11) then
   4             ehpb=ehpb+fordepth(i)!**4.0d0
   5      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
   6             fac=fordepth(i)!**4.0d0
   7      &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
   8             if(energy_dec) write (iout,'(a6,2i5,6f10.3)') "edisl",ii,jj,
   9      &        dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),ehpb
  10           else if (constr_dist.eq.10) then
  11 c AL 6//19/2018 cross-link restraints
  12             xdis = (dd/forcon(i))**2
  13             expon = dexp(-xx)
  14             aux=(dhpb(i)+dhpb1(i)*xx)*expon+fordepth(i)
  15             ehpb=ehpb-wboltzd*dlog(aux)
  16             fac=-wboltzd*dhpb1(i)*(1.0d0-xx)*dxpon/(aux*forcon(i)**2)
  17             if (energy_dec)write (iout,'(a6,2i5,6f10.3)')"edisl",ii,jj,
  18      &      dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),ehpb
  19           else
  20             if (dhpb1(i).gt.0.0d0) then
  21               ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
  22               fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
  23 c             write (iout,*) "beta nmr",
  24 c     &       dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
  25             else
  26               dd=dist(ii,jj)
  27               rdis=dd-dhpb(i)
  28 C Get the force constant corresponding to this distance.
  29               waga=forcon(i)
  30 C Calculate the contribution to energy.
  31               ehpb=ehpb+waga*rdis*rdis
  32 c             write (iout,*) "beta reg",dd,waga*rdis*rdis
  33 C
  34 C Evaluate gradient.
  35 C
  36               fac=waga*rdis/dd
  37             endif
  38           endif
  39           do j=1,3
  40             ggg(j)=fac*(c(j,jj)-c(j,ii))
  41           enddo
  42           do j=1,3
  43             ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
  44             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
  45           enddo
  46           do k=1,3
  47             ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
  48             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
  49           enddo
  50