homology energy correction

diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS
index 75287f5..599bfa2 100644 (file)
--- a/source/unres/src-HCD-5D/DIMENSIONS
+++ b/source/unres/src-HCD-5D/DIMENSIONS
@@ -155,7 +155,7 @@ C Maximum number of bins in SAXS restraints
       parameter (MaxSAXS=1000)
 C Maximum number of templates in homology-modeling restraints
       integer max_template
-      parameter(max_template=25)
+      parameter(max_template=50)
 c Maximum number of clusters of templates containing same fragments
       integer maxclust
       parameter(maxclust=1000)

diff --git a/source/unres/src-HCD-5D/MREMD.F b/source/unres/src-HCD-5D/MREMD.F
index 78a7404..38db8a8 100644 (file)
--- a/source/unres/src-HCD-5D/MREMD.F
+++ b/source/unres/src-HCD-5D/MREMD.F
@@ -175,6 +175,19 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
                enddo
               enddo
            endif 
+           stdfp=dsqrt(2*Rb*t_bath/d_time)
+           do i=1,ntyp
+             stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+           enddo
+           if (lang.gt.0 .and. .not.surfarea) then
+             do i=nnt,nct-1
+               stdforcp(i)=stdfp*dsqrt(gamp)
+             enddo
+             do i=nnt,nct
+              if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+             enddo
+           endif
        endif
 
        if(me.eq.king) then
@@ -237,6 +250,20 @@ cd           write (*,*) me," After broadcast: file_exist",file_exist
               write (iout,'(a6,i4,a1,100i4)') "ndowna",il,":",
      &                    (ndowna(i,il),i=1,ndowna(0,il))
              enddo
+             stdfp=dsqrt(2*Rb*t_bath/d_time)
+             do i=1,ntyp
+               stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+             enddo
+             if (lang.gt.0 .and. .not.surfarea) then
+               do i=nnt,nct-1
+                 stdforcp(i)=stdfp*dsqrt(gamp)
+               enddo
+             do i=nnt,nct
+              if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+               enddo
+             endif
+
         ELSE IF (.not.(rest.and.file_exist)) THEN
          do il=1,remd_m(1)
           ifirst(il)=il
@@ -1279,6 +1306,17 @@ co     &    " rescaling weights with temperature",t_bath
            stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
          enddo
 
+c Compute the standard deviations of stochastic forces for Langevin dynamics
+c if the friction coefficients do not depend on surface area
+         if (lang.gt.0 .and. .not.surfarea) then
+           do i=nnt,nct-1
+             stdforcp(i)=stdfp*dsqrt(gamp)
+           enddo
+           do i=nnt,nct
+             if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
+     &                   *dsqrt(gamsc(iabs(itype(i))))
+           enddo
+         endif
 cde         write(iout,*) 'REMD after',me,t_bath
            time08=MPI_WTIME()
            if (me.eq.king .or. .not. out1file) then

diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index 07cdebb..190574e 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -7694,16 +7694,20 @@ c
          enddo
          
 c         min_odl=minval(distancek)
-         do kk=1,constr_homology
-          if(l_homo(kk,ii)) then 
-            min_odl=distancek(kk)
-            exit
-          endif
-         enddo
-         do kk=1,constr_homology
-          if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) 
+         if (nexl.gt.0) then
+           min_odl=0.0d0
+         else
+           do kk=1,constr_homology
+            if(l_homo(kk,ii)) then 
+              min_odl=distancek(kk)
+              exit
+            endif
+           enddo
+           do kk=1,constr_homology
+            if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) 
      &              min_odl=distancek(kk)
-         enddo
+           enddo
+         endif
 
 c        write (iout,* )"min_odl",min_odl
 #ifdef DEBUG