subroutine Econstr_back c MD with umbrella_sampling using Wolyne's distance measure as a constraint implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.CONTROL' include 'COMMON.VAR' include 'COMMON.MD' #ifndef LANG0 include 'COMMON.LANGEVIN' #else include 'COMMON.LANGEVIN.lang0' #endif include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.NAMES' include 'COMMON.TIME1' Uconst_back=0.0d0 do i=1,nres dutheta(i)=0.0d0 dugamma(i)=0.0d0 do j=1,3 duscdiff(j,i)=0.0d0 duscdiffx(j,i)=0.0d0 enddo enddo do i=1,nfrag_back ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset) c c Deviations from theta angles c utheta_i=0.0d0 do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) dtheta_i=theta(j)-thetaref(j) utheta_i=utheta_i+0.5d0*dtheta_i*dtheta_i dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1) enddo utheta(i)=utheta_i/(ii-1) c c Deviations from gamma angles c ugamma_i=0.0d0 do j=ifrag_back(1,i,iset)+3,ifrag_back(2,i,iset) dgamma_i=pinorm(phi(j)-phiref(j)) c write (iout,*) j,phi(j),phi(j)-phiref(j) ugamma_i=ugamma_i+0.5d0*dgamma_i*dgamma_i dugamma(j-3)=dugamma(j-3)+wfrag_back(2,i,iset)*dgamma_i/(ii-2) c write (iout,*) i,j,dgamma_i,wfrag_back(2,i,iset),dugamma(j-3) enddo ugamma(i)=ugamma_i/(ii-2) c c Deviations from local SC geometry c uscdiff(i)=0.0d0 do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 dxx=xxtab(j)-xxref(j) dyy=yytab(j)-yyref(j) dzz=zztab(j)-zzref(j) uscdiff(i)=uscdiff(i)+dxx*dxx+dyy*dyy+dzz*dzz do k=1,3 duscdiff(k,j-1)=duscdiff(k,j-1)+wfrag_back(3,i,iset)* & (dXX_C1tab(k,j)*dxx+dYY_C1tab(k,j)*dyy+dZZ_C1tab(k,j)*dzz)/ & (ii-1) duscdiff(k,j)=duscdiff(k,j)+wfrag_back(3,i,iset)* & (dXX_Ctab(k,j)*dxx+dYY_Ctab(k,j)*dyy+dZZ_Ctab(k,j)*dzz)/ & (ii-1) duscdiffx(k,j)=duscdiffx(k,j)+wfrag_back(3,i,iset)* & (dXX_XYZtab(k,j)*dxx+dYY_XYZtab(k,j)*dyy+dZZ_XYZtab(k,j)*dzz) & /(ii-1) enddo c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j), c & xxref(j),yyref(j),zzref(j) enddo uscdiff(i)=0.5d0*uscdiff(i)/(ii-1) c write (iout,*) i," uscdiff",uscdiff(i) c c Put together deviations from local geometry c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+ & wfrag_back(2,i,iset)*ugamma(i)+wfrag_back(3,i,iset)*uscdiff(i) c write(iout,*) "i",i," utheta",utheta(i)," ugamma",ugamma(i), c & " uconst_back",uconst_back utheta(i)=dsqrt(utheta(i)) ugamma(i)=dsqrt(ugamma(i)) uscdiff(i)=dsqrt(uscdiff(i)) enddo return end