call flush(iout)
endif
if (.not.rest) then
+ if (start_from_model) then
+ i_model=iran_num(1,constr_homology)
+ write (iout,*) 'starting from model ',i_model
+ do i=1,2*nres
+ do j=1,3
+ c(j,i)=chomo(j,i,i_model)
+ enddo
+ enddo
+
+ call int_from_cart(.true.,.false.)
+ call sc_loc_geom(.false.)
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ enddo
+ endif
call chainbuild
- if(iranconf.ne.0) then
+ write (iout,*) "PREMINIM ",preminim
+ if(iranconf.ne.0 .or. preminim) then
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
call minimize(etot,varia,iretcode,nfun)
call var_to_geom(nvar,varia)
endif
- if(me.eq.king.or..not.out1file)
- & write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+ if(me.eq.king.or..not.out1file) then
+ write(iout,*) "Minimized energy is",etot
+ write(iout,*) 'SUMSL return code is',iretcode,' eval ',nfun
+ call etotal(potEcomp)
+ call enerprint(potEcomp)
+ endif
endif
endif
call chainbuild_cart
call cartgrad
call lagrangian
call max_accel
- if (amax*d_time .gt. dvmax) then
+ if (.not.RESPA .and. amax*d_time .gt. dvmax) then
d_time=d_time*dvmax/amax
if(me.eq.king.or..not.out1file) write (iout,*)
& "Time step reduced to",d_time,