X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2FMD_A-MTS.F;h=a785ef0dc70726d80b9c975d198b39123ead2b18;hb=0a0b19df2e0f4d0081a0df1b16ff63950010daa5;hp=995b558926d07fd68fa8b7171e418326d0b7dfb1;hpb=640bb912c3b2b3ca0742fa4d15735e0eea2e7744;p=unres.git

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index 995b558..a785ef0 100644
--- 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
@@ -1914,7 +1938,7 @@ c Removing the velocity of the center of mass
       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,