changes in wham and unres

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

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index 4678cb5..7ab625f 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -616,6 +616,7 @@
       call esb(esbloc)
       call multibody_hb_nucl(ecorr_nucl,ecorr3_nucl,n_corr,n_corr1)
       else
+       etors_nucl=0.0d0
        estr_nucl=0.0d0
        ebe_nucl=0.0d0
        evdwsb=0.0d0
@@ -20419,7 +20420,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 !c
 !c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 !c
-      print *,"iatel_s_nucl,iatel_e_nucl",iatel_s_nucl,iatel_e_nucl
+!      print *,"iatel_s_nucl,iatel_e_nucl",iatel_s_nucl,iatel_e_nucl
       do i=iatel_s_nucl,iatel_e_nucl
         if (itype(i,2).eq.ntyp1_molec(2) .or. itype(i+1,2).eq.ntyp1_molec(2)) cycle
         dxi=dc(1,i)
@@ -20806,8 +20807,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
             evdwij=evdwij*eps2rt
             evdwsb=evdwsb+evdwij
             if (lprn) then
-            sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
-            epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+            sigm=dabs(aa_nucl(itypi,itypj)/bb_nucl(itypi,itypj))**(1.0D0/6.0D0)
+            epsi=bb_nucl(itypi,itypj)**2/aa_nucl(itypi,itypj)
             write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
              restyp(itypi,2),i,restyp(itypj,2),j, &
              epsi,sigm,chi1,chi2,chip1,chip2, &
@@ -21764,14 +21765,17 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         r012 = r06**2
         k0 = 332.0*(2.0*2.0)/80.0
         itmp=0
+        
         do i=1,4
         itmp=itmp+nres_molec(i)
         enddo
+        write(iout,*) "itmp",itmp
         do i=itmp+1,itmp+nres_molec(5)-1
        
         xi=c(1,i)
         yi=c(2,i)
         zi=c(3,i)
+         
           xi=mod(xi,boxxsize)
           if (xi.lt.0) xi=xi+boxxsize
           yi=mod(yi,boxysize)
@@ -21790,6 +21794,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
           if (yj.lt.0) yj=yj+boxysize
           zj=dmod(zj,boxzsize)
           if (zj.lt.0) zj=zj+boxzsize
+          write(iout,*) c(1,i),xi,xj,"xy",boxxsize
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -21847,6 +21852,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
           gradcatcat(k,j)=gradcatcat(k,j)+gg(k)
         enddo
 
+        write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj
         ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat
        enddo
        enddo