working microcanonical

[unres4.git] / source / unres / io_config.f90

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index e6b7f0a..f6a3919 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -1412,6 +1412,24 @@
          enddo  
        endif
       enddo
+!---------reading nucleic acid parameters for rotamers-------------------
+      allocate(sc_parmin_nucl(9,ntyp_molec(2)))      !(maxsccoef,ntyp)
+      do i=1,ntyp_molec(2)
+        read (irotam_nucl,*,end=112,err=112)
+        do j=1,9
+          read(irotam_nucl,*,end=112,err=112) sc_parmin_nucl(j,i)
+        enddo
+      enddo
+      close(irotam_nucl)
+      if (lprint) then
+        write (iout,*)
+        write (iout,*) "Base rotamer parameters"
+        do i=1,ntyp_molec(2)
+          write (iout,'(a)') restyp(i,2)
+          write (iout,'(i5,f10.5)') (i,sc_parmin_nucl(j,i),j=1,9)
+        enddo
+      endif
+
 !
 ! Read the parameters of the probability distribution/energy expression
 ! of the side chains.
@@ -2749,6 +2767,7 @@
             do j=1,3
               c(j,ires)=c(j,ires)+ccc(j)/5.0
             enddo
+             print *,counter,molecule
              if (counter.eq.5) then
 !            iii=iii+1
               nres_molec(molecule)=nres_molec(molecule)+1
@@ -3689,7 +3708,7 @@
 !      character(len=80) :: ucase
       character(len=320) :: controlcard
 !el local variables
-      integer :: i
+      integer :: i,j
       real(kind=8) :: eta
 
       call card_concat(controlcard,.true.)
@@ -3802,21 +3821,27 @@
         if(me.eq.king.or..not.out1file) &
          write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:",&
           eta
-        gamp=scal_fric*(pstok(i)+rwat)*eta
-        stdfp=dsqrt(2*Rb*t_bath/d_time)
-        allocate(gamsc(ntyp1),stdfsc(ntyp1)) !(ntyp1)
+!        allocate(gamp
+        do j=1,5 !types of molecules
+        gamp(j)=scal_fric*(pstok(j)+rwat)*eta
+        stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
+        enddo
+        allocate(gamsc(ntyp1,5),stdfsc(ntyp1,5)) !(ntyp1)
+        do j=1,5 !types of molecules
         do i=1,ntyp
-          gamsc(i)=scal_fric*(restok(i,1)+rwat)*eta  
-          stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+          gamsc(i,j)=scal_fric*(restok(i,j)+rwat)*eta  
+          stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
         enddo 
+        enddo
+
         if(me.eq.king.or..not.out1file)then
          write (iout,'(/2a/)') &
          "Radii of site types and friction coefficients and std's of",&
          " stochastic forces of fully exposed sites"
-         write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
+         write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp(1),stdfp*dsqrt(gamp(1))
          do i=1,ntyp
           write (iout,'(a5,f5.2,2f10.5)') restyp(i,1),restok(i,1),&
-           gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
+           gamsc(i,1),stdfsc(i,1)*dsqrt(gamsc(i,1))
          enddo
         endif
       else if (tbf) then