Adam's update

[unres.git] / source / unres / src-HCD-5D / readrtns_CSA.F

diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index cd60d6e..8f4d05d 100644 (file)
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -171,6 +171,7 @@ c      call readi(controlcard,'IZ_SC',iz_sc,0)
       timlim=60.0D0*timlim
       safety = 60.0d0*safety
       modecalc=0
+      call readi(controlcard,"INTER_LIST_UPDATE",imatupdate,100)
       call reada(controlcard,"T_BATH",t_bath,300.0d0)
       minim=(index(controlcard,'MINIMIZE').gt.0)
       dccart=(index(controlcard,'CART').gt.0)
@@ -304,9 +305,16 @@ C Reading the dimensions of box in x,y,z coordinates
       call reada(controlcard,'BOXX',boxxsize,100.0d0)
       call reada(controlcard,'BOXY',boxysize,100.0d0)
       call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+      write(iout,*) "Periodic box dimensions",boxxsize,boxysize,boxzsize
 c Cutoff range for interactions
-      call reada(controlcard,"R_CUT",r_cut,15.0d0)
+      call reada(controlcard,"R_CUT_INT",r_cut_int,25.0d0)
+      call reada(controlcard,"R_CUT_RESPA",r_cut_respa,2.0d0)
       call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+      write (iout,*) "Cutoff on interactions",r_cut_int
+      write (iout,*) 
+     & "Cutoff in switching short and long range interactions in RESPA",
+     & r_cut_respa
+      write (iout,*) "lambda in switch function",rlamb
       call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
       call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
       if (lipthick.gt.0.0d0) then
@@ -539,12 +547,16 @@ c  if performing umbrella sampling, fragments constrained are read from the frag
      &  "Initial time step of numerical integration:",d_time,
      &  " natural units"
        write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
+       write (iout,'(a60,f10.5,a)') "Cutoff on interactions",r_cut_int,
+     &   " A"
+       write(iout,'(a60,i5)')"Frequency of updating interaction list",
+     &   imatupdate
        if (RESPA) then
         write (iout,'(2a,i4,a)') 
      &    "A-MTS algorithm used; initial time step for fast-varying",
      &    " short-range forces split into",ntime_split," steps."
         write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
-     &   r_cut," lambda",rlamb
+     &   r_cut_respa," lambda",rlamb
        endif
        write (iout,'(2a,f10.5)') 
      &  "Maximum acceleration threshold to reduce the time step",
@@ -3603,7 +3615,7 @@ c           write (iout,*) "c(",j,i,") =",c(j,i)
           enddo
         enddo
         call int_from_cart(.true.,.false.)
-        call sc_loc_geom(.true.)
+        call sc_loc_geom(.false.)
         do i=1,nres
           thetaref(i)=theta(i)
           phiref(i)=phi(i)