1 c Restraints from contact prediction
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
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
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))
28 C Get the force constant corresponding to this distance.
30 C Calculate the contribution to energy.
31 ehpb=ehpb+waga*rdis*rdis
32 c write (iout,*) "beta reg",dd,waga*rdis*rdis
40 ggg(j)=fac*(c(j,jj)-c(j,ii))
43 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
44 ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
47 ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
48 ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)