xdrf2pdb-m-mult time t_bath printout

[unres.git] / source / unres / src_MD / MD_A-MTS.F

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index c289095..a785ef0 100644 (file)
--- a/source/unres/src_MD/MD_A-MTS.F
+++ b/source/unres/src_MD/MD_A-MTS.F
@@ -1827,6 +1827,30 @@ c Removing the velocity of the center of mass
        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
          write (iout,*) "PREMINIM ",preminim
          if(iranconf.ne.0 .or. preminim) then